N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide

C28H25ClN2O3S — CID 66714993

IUPACN-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
SMILESCc1ccc(N(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C28H25ClN2O3S/c1-20-8-17-26(18-21(20)2)31(35(33,34)27-6-4-3-5-7-27)19-22-9-15-25(16-10-22)30-28(32)23-11-13-24(29)14-12-23/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyUUJHCUAPFYUTMI-UHFFFAOYSA-N
MW505.04 g/mol
LogP6.60
Rot. Bonds7

About N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide

N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide (PubChem CID 66714993) has the molecular formula C28H25ClN2O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
PubChem CID66714993
Molecular FormulaC28H25ClN2O3S
Molecular Weight505.04 g/mol
Exact Mass504.13
IUPAC NameN-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
SMILESCc1ccc(N(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C28H25ClN2O3S/c1-20-8-17-26(18-21(20)2)31(35(33,34)27-6-4-3-5-7-27)19-22-9-15-25(16-10-22)30-28(32)23-11-13-24(29)14-12-23/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyUUJHCUAPFYUTMI-UHFFFAOYSA-N
XLogP6.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
N-(3,4-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53280605
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 126032334
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881631
N-[4-[(N-ethylsulfonyl-3,4-dimethylanilino)methyl]phenyl]-4-fluorobenzamide
CID 66715266
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132689076

Frequently Asked Questions

What is the IUPAC name of N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide (CID 66714993) is N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide is Cc1ccc(N(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide?
The InChIKey is UUJHCUAPFYUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S/c1-20-8-17-26(18-21(20)2)31(35(33,34)27-6-4-3-5-7-27)19-22-9-15-25(16-10-22)30-28(32)23-11-13-24(29)14-12-23/h3-18H,19H2,1-2H3,(H,30,32).
What are the key properties of N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide?
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide has a molecular weight of 505.04 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 66714993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).