2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide

C23H19ClN2O4S — CID 166071198

IUPAC2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(S(=O)(=O)CNC(=O)C2c3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-15-6-12-18(13-7-15)31(29,30)14-25-22(27)21-19-4-2-3-5-20(19)23(28)26(21)17-10-8-16(24)9-11-17/h2-13,21H,14H2,1H3,(H,25,27)
InChIKeyKSVASFMYXJBJAW-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.90
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide

2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 166071198) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID166071198
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(S(=O)(=O)CNC(=O)C2c3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-15-6-12-18(13-7-15)31(29,30)14-25-22(27)21-19-4-2-3-5-20(19)23(28)26(21)17-10-8-16(24)9-11-17/h2-13,21H,14H2,1H3,(H,25,27)
InChIKeyKSVASFMYXJBJAW-UHFFFAOYSA-N
XLogP3.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682
2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 50808049
(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
CID 92730805
3-(2,5-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 21178174
2-(3-chloro-4-methylphenyl)-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4120593
(3R)-3-(5-tert-butyl-2-hydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 94673270
3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
CID 20867124
(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
2-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-3H-isoindol-1-one
CID 18703634
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 166071198) is 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide is Cc1ccc(S(=O)(=O)CNC(=O)C2c3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is KSVASFMYXJBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-15-6-12-18(13-7-15)31(29,30)14-25-22(27)21-19-4-2-3-5-20(19)23(28)26(21)17-10-8-16(24)9-11-17/h2-13,21H,14H2,1H3,(H,25,27).
What are the key properties of 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 166071198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).