N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride

C26H25ClN2O4S — CID 177149622

IUPACN-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4cccc(C)c4)cc3c2)C2CNC2)cc1.Cl
InChIInChI=1S/C26H24N2O4S.ClH/c1-17-6-9-23(10-7-17)33(30,31)28(22-15-27-16-22)21-8-11-25-20(13-21)14-24(26(29)32-25)19-5-3-4-18(2)12-19;/h3-14,22,27H,15-16H2,1-2H3;1H
InChIKeyIXDXPQXLTYVXHR-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.67
Rot. Bonds5

About N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride

N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride (PubChem CID 177149622) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
PubChem CID177149622
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC NameN-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4cccc(C)c4)cc3c2)C2CNC2)cc1.Cl
InChIInChI=1S/C26H24N2O4S.ClH/c1-17-6-9-23(10-7-17)33(30,31)28(22-15-27-16-22)21-8-11-25-20(13-21)14-24(26(29)32-25)19-5-3-4-18(2)12-19;/h3-14,22,27H,15-16H2,1-2H3;1H
InChIKeyIXDXPQXLTYVXHR-UHFFFAOYSA-N
XLogP4.67
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride (CID 177149622) is N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4cccc(C)c4)cc3c2)C2CNC2)cc1.Cl.
What is the InChIKey of N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride?
The InChIKey is IXDXPQXLTYVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S.ClH/c1-17-6-9-23(10-7-17)33(30,31)28(22-15-27-16-22)21-8-11-25-20(13-21)14-24(26(29)32-25)19-5-3-4-18(2)12-19;/h3-14,22,27H,15-16H2,1-2H3;1H.
What are the key properties of N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride?
N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride has a molecular weight of 497.02 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 177149622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).