N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide

C22H20ClNO3S — CID 70842369

IUPACN-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClNO3S/c1-3-16-8-10-19(11-9-16)28(26,27)24-21-12-7-15(2)13-20(21)22(25)17-5-4-6-18(23)14-17/h4-14,24H,3H2,1-2H3
InChIKeyRCPRNNOIXXFEEK-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.24
Rot. Bonds6

About N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide

N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide (PubChem CID 70842369) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide
PubChem CID70842369
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC NameN-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClNO3S/c1-3-16-8-10-19(11-9-16)28(26,27)24-21-12-7-15(2)13-20(21)22(25)17-5-4-6-18(23)14-17/h4-14,24H,3H2,1-2H3
InChIKeyRCPRNNOIXXFEEK-UHFFFAOYSA-N
XLogP5.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]-4-ethylbenzenesulfonamide
CID 58979554
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
4-ethyl-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 7516558
N-(2-benzoyl-4-chlorophenyl)-4-(pyrazol-1-ylmethyl)benzenesulfonamide
CID 58883582

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide (CID 70842369) is N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide?
The InChIKey is RCPRNNOIXXFEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-3-16-8-10-19(11-9-16)28(26,27)24-21-12-7-15(2)13-20(21)22(25)17-5-4-6-18(23)14-17/h4-14,24H,3H2,1-2H3.
What are the key properties of N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide?
N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide has a molecular weight of 413.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 70842369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).