N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide

C26H29ClN2O5S — CID 99957537

IUPACN-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H29ClN2O5S/c1-18-12-19(2)14-22(13-18)29(17-26(30)28(3)16-20-6-8-21(27)9-7-20)35(31,32)23-10-11-24(33-4)25(15-23)34-5/h6-15H,16-17H2,1-5H3
InChIKeyZRDCGYDPHVSUKL-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.83
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide

N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide (PubChem CID 99957537) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide
PubChem CID99957537
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H29ClN2O5S/c1-18-12-19(2)14-22(13-18)29(17-26(30)28(3)16-20-6-8-21(27)9-7-20)35(31,32)23-10-11-24(33-4)25(15-23)34-5/h6-15H,16-17H2,1-5H3
InChIKeyZRDCGYDPHVSUKL-UHFFFAOYSA-N
XLogP4.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43875506
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 43909813
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propylbutanamide
CID 100573749
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide
CID 125075924
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 99959166
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645892
N-[(4-chlorophenyl)methyl]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-methylacetamide
CID 92676638
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635901
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 30304869
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476
2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100796116

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide (CID 99957537) is N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide is COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide?
The InChIKey is ZRDCGYDPHVSUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-18-12-19(2)14-22(13-18)29(17-26(30)28(3)16-20-6-8-21(27)9-7-20)35(31,32)23-10-11-24(33-4)25(15-23)34-5/h6-15H,16-17H2,1-5H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide?
N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide has a molecular weight of 517.05 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide is sourced from PubChem (CID 99957537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).