N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide

C22H22ClNO4S — CID 46021917

IUPACN-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22ClNO4S/c1-16-7-10-20(11-8-16)29(25,26)24(15-17-5-4-6-18(23)13-17)19-9-12-21(27-2)22(14-19)28-3/h4-14H,15H2,1-3H3
InChIKeyNFPVGHNSQNGDIG-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.06
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide

N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 46021917) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID46021917
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C22H22ClNO4S/c1-16-7-10-20(11-8-16)29(25,26)24(15-17-5-4-6-18(23)13-17)19-9-12-21(27-2)22(14-19)28-3/h4-14H,15H2,1-3H3
InChIKeyNFPVGHNSQNGDIG-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 46022202
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-[(3-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3887779
N-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841888
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068675
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247931
N-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 42841912
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715680
N-[(3-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3636771
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide (CID 46021917) is N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is NFPVGHNSQNGDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-16-7-10-20(11-8-16)29(25,26)24(15-17-5-4-6-18(23)13-17)19-9-12-21(27-2)22(14-19)28-3/h4-14H,15H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 431.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 46021917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).