2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

C31H42N2O6S2 — CID 142380235

IUPAC2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(=O)(=O)C4CCCC4)CC2)O3)cc1
InChIInChI=1S/C31H42N2O6S2/c1-4-23-9-11-25(12-10-23)33(21-22(2)3)41(37,38)27-13-14-30-28(19-27)29(34)20-31(39-30)24-15-17-32(18-16-24)40(35,36)26-7-5-6-8-26/h9-14,19,22,24,26,31H,4-8,15-18,20-21H2,1-3H3
InChIKeyGQZPDAKMHIKJRD-UHFFFAOYSA-N
MW602.82 g/mol
LogP5.42
Rot. Bonds9

About 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380235) has the molecular formula C31H42N2O6S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound Name2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380235
Molecular FormulaC31H42N2O6S2
Molecular Weight602.82 g/mol
Exact Mass602.25
IUPAC Name2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(=O)(=O)C4CCCC4)CC2)O3)cc1
InChIInChI=1S/C31H42N2O6S2/c1-4-23-9-11-25(12-10-23)33(21-22(2)3)41(37,38)27-13-14-30-28(19-27)29(34)20-31(39-30)24-15-17-32(18-16-24)40(35,36)26-7-5-6-8-26/h9-14,19,22,24,26,31H,4-8,15-18,20-21H2,1-3H3
InChIKeyGQZPDAKMHIKJRD-UHFFFAOYSA-N
XLogP5.42
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380235) is 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(=O)(=O)C4CCCC4)CC2)O3)cc1.
What is the InChIKey of 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is GQZPDAKMHIKJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6S2/c1-4-23-9-11-25(12-10-23)33(21-22(2)3)41(37,38)27-13-14-30-28(19-27)29(34)20-31(39-30)24-15-17-32(18-16-24)40(35,36)26-7-5-6-8-26/h9-14,19,22,24,26,31H,4-8,15-18,20-21H2,1-3H3.
What are the key properties of 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 602.82 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).