N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide

C29H29NO4S — CID 177149490

IUPACN-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cccc3cc(-c4ccccc4C)c(=O)oc23)C2CCCCC2)cc1
InChIInChI=1S/C29H29NO4S/c1-20-15-17-24(18-16-20)35(32,33)30(23-11-4-3-5-12-23)27-14-8-10-22-19-26(29(31)34-28(22)27)25-13-7-6-9-21(25)2/h6-10,13-19,23H,3-5,11-12H2,1-2H3
InChIKeyQPJHHGJWUMWCPZ-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.60
Rot. Bonds5

About N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide

N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide (PubChem CID 177149490) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide
PubChem CID177149490
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC NameN-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cccc3cc(-c4ccccc4C)c(=O)oc23)C2CCCCC2)cc1
InChIInChI=1S/C29H29NO4S/c1-20-15-17-24(18-16-20)35(32,33)30(23-11-4-3-5-12-23)27-14-8-10-22-19-26(29(31)34-28(22)27)25-13-7-6-9-21(25)2/h6-10,13-19,23H,3-5,11-12H2,1-2H3
InChIKeyQPJHHGJWUMWCPZ-UHFFFAOYSA-N
XLogP6.60
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide (CID 177149490) is N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2cccc3cc(-c4ccccc4C)c(=O)oc23)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide?
The InChIKey is QPJHHGJWUMWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-20-15-17-24(18-16-20)35(32,33)30(23-11-4-3-5-12-23)27-14-8-10-22-19-26(29(31)34-28(22)27)25-13-7-6-9-21(25)2/h6-10,13-19,23H,3-5,11-12H2,1-2H3.
What are the key properties of N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide?
N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide is sourced from PubChem (CID 177149490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).