1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide

C42H62N6O6S2 — CID 158507205

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCCCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCN1CCCCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c25-21(23-28(26,27)14-6-13-24-11-2-1-3-12-24)22-20-18-9-4-7-16(18)15-17-8-5-10-19(17)20;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-13(11,12)8-4-7-10-5-2-1-3-6-10/h15H,1-14H2,(H2,22,23,25);7H,1-6H2;1-8H2,(H2,9,11,12)
InChIKeyHKPIQSBJRJIFNR-UHFFFAOYSA-N
MW811.13 g/mol
LogP5.77
Rot. Bonds11

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide (PubChem CID 158507205) has the molecular formula C42H62N6O6S2 and a molecular weight of 811.13 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
PubChem CID158507205
Molecular FormulaC42H62N6O6S2
Molecular Weight811.13 g/mol
Exact Mass810.42
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCCCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCN1CCCCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c25-21(23-28(26,27)14-6-13-24-11-2-1-3-12-24)22-20-18-9-4-7-16(18)15-17-8-5-10-19(17)20;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-13(11,12)8-4-7-10-5-2-1-3-6-10/h15H,1-14H2,(H2,22,23,25);7H,1-6H2;1-8H2,(H2,9,11,12)
InChIKeyHKPIQSBJRJIFNR-UHFFFAOYSA-N
XLogP5.77
TPSA171.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.13
LogP ≤ 55.77
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-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide 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
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
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
2-(azetidin-1-yl)ethanamine;1-[2-(azetidin-1-yl)ethylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
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CID 142529593
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
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CID 155224273
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
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CID 175724043
CID 175724043
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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-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide (CID 158507205) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide is NS(=O)(=O)CCCN1CCCCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCN1CCCCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide?
The InChIKey is HKPIQSBJRJIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c25-21(23-28(26,27)14-6-13-24-11-2-1-3-12-24)22-20-18-9-4-7-16(18)15-17-8-5-10-19(17)20;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;9-13(11,12)8-4-7-10-5-2-1-3-6-10/h15H,1-14H2,(H2,22,23,25);7H,1-6H2;1-8H2,(H2,9,11,12).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide has a molecular weight of 811.13 g/mol, XLogP of 5.77, 11 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-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide is sourced from PubChem (CID 158507205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).