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

C40H58N6O6S2 — CID 157378932

IUPAC1-(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
SMILESCN1CCCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCCC(CS(N)(=O)=O)C1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H29N3O3S.C13H13NO.C7H16N2O2S/c1-23-10-4-5-14(12-23)13-27(25,26)22-20(24)21-19-17-8-2-6-15(17)11-16-7-3-9-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9-4-2-3-7(5-9)6-12(8,10)11/h11,14H,2-10,12-13H2,1H3,(H2,21,22,24);7H,1-6H2;7H,2-6H2,1H3,(H2,8,10,11)
InChIKeyBKQLQFGDCCXEPR-UHFFFAOYSA-N
MW783.07 g/mol
LogP4.71
Rot. Bonds7

About 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

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 (PubChem CID 157378932) has the molecular formula C40H58N6O6S2 and a molecular weight of 783.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157378932
Molecular FormulaC40H58N6O6S2
Molecular Weight783.07 g/mol
Exact Mass782.39
IUPAC Name1-(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
SMILESCN1CCCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCCC(CS(N)(=O)=O)C1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H29N3O3S.C13H13NO.C7H16N2O2S/c1-23-10-4-5-14(12-23)13-27(25,26)22-20(24)21-19-17-8-2-6-15(17)11-16-7-3-9-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9-4-2-3-7(5-9)6-12(8,10)11/h11,14H,2-10,12-13H2,1H3,(H2,21,22,24);7H,1-6H2;7H,2-6H2,1H3,(H2,8,10,11)
InChIKeyBKQLQFGDCCXEPR-UHFFFAOYSA-N
XLogP4.71
TPSA171.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.07
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
CID 158493919
CID 175947001
CID 175947001
4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
CID 159832990
2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 159846697
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-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide
CID 162007542
(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 159349783
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
1-[(1-ethylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;N-ethyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)acetamide;1-[(1-ethylpiperidin-4-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(1-ethylpyrrolidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157249915
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.CN1CCCC(CS(N)(=O)=O)C1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 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?
The InChIKey is BKQLQFGDCCXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.C13H13NO.C7H16N2O2S/c1-23-10-4-5-14(12-23)13-27(25,26)22-20(24)21-19-17-8-2-6-15(17)11-16-7-3-9-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9-4-2-3-7(5-9)6-12(8,10)11/h11,14H,2-10,12-13H2,1H3,(H2,21,22,24);7H,1-6H2;7H,2-6H2,1H3,(H2,8,10,11).
What are the key properties of 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?
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 has a molecular weight of 783.07 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide is sourced from PubChem (CID 157378932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).