2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C28H31Cl2N3O4S — CID 132692486

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-4-26(28(35)31-5-2)32(18-21-13-16-24(29)25(30)17-21)27(34)19-33(22-14-11-20(3)12-15-22)38(36,37)23-9-7-6-8-10-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeyDYFCINYDKNAAHN-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.44
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132692486) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132692486
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-4-26(28(35)31-5-2)32(18-21-13-16-24(29)25(30)17-21)27(34)19-33(22-14-11-20(3)12-15-22)38(36,37)23-9-7-6-8-10-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeyDYFCINYDKNAAHN-UHFFFAOYSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132697646
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132694303
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753694
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132698671
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639908
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595010
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132683199
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591071
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695760
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591199
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646454
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692482

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132692486) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is DYFCINYDKNAAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-4-26(28(35)31-5-2)32(18-21-13-16-24(29)25(30)17-21)27(34)19-33(22-14-11-20(3)12-15-22)38(36,37)23-9-7-6-8-10-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 576.55 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132692486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).