1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide

C40H52N8O6S2 — CID 158934727

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide
SMILESCC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CC(C)n1ccc(CS(N)(=O)=O)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H26N4O3S.C13H13NO.C7H13N3O2S/c1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-6(2)10-4-3-7(9-10)5-13(8,11)12/h9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);7H,1-6H2;3-4,6H,5H2,1-2H3,(H2,8,11,12)
InChIKeyJJMUVLXOFKRIQH-UHFFFAOYSA-N
MW805.04 g/mol
LogP5.98
Rot. Bonds9

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide (PubChem CID 158934727) has the molecular formula C40H52N8O6S2 and a molecular weight of 805.04 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide
PubChem CID158934727
Molecular FormulaC40H52N8O6S2
Molecular Weight805.04 g/mol
Exact Mass804.35
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide
SMILESCC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CC(C)n1ccc(CS(N)(=O)=O)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H26N4O3S.C13H13NO.C7H13N3O2S/c1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-6(2)10-4-3-7(9-10)5-13(8,11)12/h9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);7H,1-6H2;3-4,6H,5H2,1-2H3,(H2,8,11,12)
InChIKeyJJMUVLXOFKRIQH-UHFFFAOYSA-N
XLogP5.98
TPSA200.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.04
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide (CID 158934727) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide is CC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CC(C)n1ccc(CS(N)(=O)=O)n1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide?
The InChIKey is JJMUVLXOFKRIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.C13H13NO.C7H13N3O2S/c1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-6(2)10-4-3-7(9-10)5-13(8,11)12/h9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);7H,1-6H2;3-4,6H,5H2,1-2H3,(H2,8,11,12).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide has a molecular weight of 805.04 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-propan-2-ylpyrazol-3-yl)methanesulfonamide is sourced from PubChem (CID 158934727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).