1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide

C42H58N6O8S2 — CID 162222557

IUPAC1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESN#COc1c2c(cc3c1CCC3)CCC2.NS(=O)(=O)CC1CCN(C2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CCN(C2COC2)C1
InChIInChI=1S/C21H29N3O4S.C13H13NO.C8H16N2O3S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)13-14-7-8-24(10-14)17-11-28-12-17;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-14(11,12)6-7-1-2-10(3-7)8-4-13-5-8/h9,14,17H,1-8,10-13H2,(H2,22,23,25);7H,1-6H2;7-8H,1-6H2,(H2,9,11,12)
InChIKeyZUICBIJEBAWYER-UHFFFAOYSA-N
MW839.09 g/mol
LogP3.36
Rot. Bonds9

About 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide

1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 162222557) has the molecular formula C42H58N6O8S2 and a molecular weight of 839.09 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID162222557
Molecular FormulaC42H58N6O8S2
Molecular Weight839.09 g/mol
Exact Mass838.38
IUPAC Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESN#COc1c2c(cc3c1CCC3)CCC2.NS(=O)(=O)CC1CCN(C2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CCN(C2COC2)C1
InChIInChI=1S/C21H29N3O4S.C13H13NO.C8H16N2O3S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)13-14-7-8-24(10-14)17-11-28-12-17;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-14(11,12)6-7-1-2-10(3-7)8-4-13-5-8/h9,14,17H,1-8,10-13H2,(H2,22,23,25);7H,1-6H2;7-8H,1-6H2,(H2,9,11,12)
InChIKeyZUICBIJEBAWYER-UHFFFAOYSA-N
XLogP3.36
TPSA193.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.09
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea;(1-methylpyrrolidin-3-yl)methanesulfonamide
CID 158327497
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
CID 162036897
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide
CID 157378932
CID 175947001
CID 175947001
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate
CID 160995836
1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161002043
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161229298
4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 160679446
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 158130576

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide (CID 162222557) is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide is N#COc1c2c(cc3c1CCC3)CCC2.NS(=O)(=O)CC1CCN(C2COC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CC1CCN(C2COC2)C1.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZUICBIJEBAWYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S.C13H13NO.C8H16N2O3S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)13-14-7-8-24(10-14)17-11-28-12-17;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-14(11,12)6-7-1-2-10(3-7)8-4-13-5-8/h9,14,17H,1-8,10-13H2,(H2,22,23,25);7H,1-6H2;7-8H,1-6H2,(H2,9,11,12).
What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide?
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 839.09 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 162222557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).