1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea

C80H107N15O13S4 — CID 167683478

IUPAC1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCN(C)CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2ccncc2)C1.[H]/N=C(\C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1
InChIInChI=1S/C22H26N4O3S.C20H30N4O3S.C20H27N3O4S.C18H24N4O3S/c27-22(24-21-19-5-1-3-16(19)11-17-4-2-6-20(17)21)25-30(28,29)18-13-26(14-18)12-15-7-9-23-10-8-15;1-23(2)9-10-24-12-16(13-24)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;24-20(22-28(25,26)16-9-23(10-16)8-13-11-27-12-13)21-19-17-5-1-3-14(17)7-15-4-2-6-18(15)19;1-11(19)22-9-14(10-22)26(24,25)21-18(23)20-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h7-11,18H,1-6,12-14H2,(H2,24,25,27);11,16H,3-10,12-13H2,1-2H3,(H2,21,22,25);7,13,16H,1-6,8-12H2,(H2,21,22,24);8,14,19H,2-7,9-10H2,1H3,(H2,20,21,23)/b;;;19-11+
InChIKeyVWKFXGKCITXYAA-PGTNMPSCSA-N
MW1615.10 g/mol
LogP7.00
Rot. Bonds19

About 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea

1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 167683478) has the molecular formula C80H107N15O13S4 and a molecular weight of 1615.10 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea
PubChem CID167683478
Molecular FormulaC80H107N15O13S4
Molecular Weight1615.10 g/mol
Exact Mass1613.71
IUPAC Name1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCN(C)CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2ccncc2)C1.[H]/N=C(\C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1
InChIInChI=1S/C22H26N4O3S.C20H30N4O3S.C20H27N3O4S.C18H24N4O3S/c27-22(24-21-19-5-1-3-16(19)11-17-4-2-6-20(17)21)25-30(28,29)18-13-26(14-18)12-15-7-9-23-10-8-15;1-23(2)9-10-24-12-16(13-24)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;24-20(22-28(25,26)16-9-23(10-16)8-13-11-27-12-13)21-19-17-5-1-3-14(17)7-15-4-2-6-18(15)19;1-11(19)22-9-14(10-22)26(24,25)21-18(23)20-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h7-11,18H,1-6,12-14H2,(H2,24,25,27);11,16H,3-10,12-13H2,1-2H3,(H2,21,22,25);7,13,16H,1-6,8-12H2,(H2,21,22,24);8,14,19H,2-7,9-10H2,1H3,(H2,20,21,23)/b;;;19-11+
InChIKeyVWKFXGKCITXYAA-PGTNMPSCSA-N
XLogP7.00
TPSA363.25 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.10
LogP ≤ 57.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea (CID 167683478) is 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea is CN(C)CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2ccncc2)C1.[H]/N=C(\C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is VWKFXGKCITXYAA-PGTNMPSCSA-N. The full InChI is InChI=1S/C22H26N4O3S.C20H30N4O3S.C20H27N3O4S.C18H24N4O3S/c27-22(24-21-19-5-1-3-16(19)11-17-4-2-6-20(17)21)25-30(28,29)18-13-26(14-18)12-15-7-9-23-10-8-15;1-23(2)9-10-24-12-16(13-24)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;24-20(22-28(25,26)16-9-23(10-16)8-13-11-27-12-13)21-19-17-5-1-3-14(17)7-15-4-2-6-18(15)19;1-11(19)22-9-14(10-22)26(24,25)21-18(23)20-17-15-6-2-4-12(15)8-13-5-3-7-16(13)17/h7-11,18H,1-6,12-14H2,(H2,24,25,27);11,16H,3-10,12-13H2,1-2H3,(H2,21,22,25);7,13,16H,1-6,8-12H2,(H2,21,22,24);8,14,19H,2-7,9-10H2,1H3,(H2,20,21,23)/b;;;19-11+.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea?
1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 1615.10 g/mol, XLogP of 7.00, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 167683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).