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

C27H36N2O6S2 — CID 142380247

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIInChI=1S/C27H36N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,27H,5,12-15,17-18H2,1-4H3
InChIKeyPCIMAPRFESVGNC-UHFFFAOYSA-N
MW548.73 g/mol
LogP4.11
Rot. Bonds8

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

N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380247) has the molecular formula C27H36N2O6S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380247
Molecular FormulaC27H36N2O6S2
Molecular Weight548.73 g/mol
Exact Mass548.20
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIInChI=1S/C27H36N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,27H,5,12-15,17-18H2,1-4H3
InChIKeyPCIMAPRFESVGNC-UHFFFAOYSA-N
XLogP4.11
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380247) is N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is PCIMAPRFESVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,27H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 548.73 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).