2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

C27H28Cl3N3O4S — CID 132694917

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-4-25(27(35)31-3)32(16-22-23(29)9-6-10-24(22)30)26(34)17-33(20-8-5-7-19(28)15-20)38(36,37)21-13-11-18(2)12-14-21/h5-15,25H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyXSOKRWDFDRGQPQ-UHFFFAOYSA-N
MW596.96 g/mol
LogP5.70
Rot. Bonds10

About 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132694917) has the molecular formula C27H28Cl3N3O4S and a molecular weight of 596.96 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132694917
Molecular FormulaC27H28Cl3N3O4S
Molecular Weight596.96 g/mol
Exact Mass595.09
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-4-25(27(35)31-3)32(16-22-23(29)9-6-10-24(22)30)26(34)17-33(20-8-5-7-19(28)15-20)38(36,37)21-13-11-18(2)12-14-21/h5-15,25H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyXSOKRWDFDRGQPQ-UHFFFAOYSA-N
XLogP5.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697652
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125073855
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132690031
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132758183
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132695540
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565429
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645637
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692418
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698179
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696021
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597943
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132695341

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132694917) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is XSOKRWDFDRGQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O4S/c1-4-25(27(35)31-3)32(16-22-23(29)9-6-10-24(22)30)26(34)17-33(20-8-5-7-19(28)15-20)38(36,37)21-13-11-18(2)12-14-21/h5-15,25H,4,16-17H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 596.96 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).