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

C27H27Cl4N3O4S — CID 132697635

IUPAC2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27Cl4N3O4S/c1-4-25(27(36)32-3)33(15-18-7-8-19(28)13-23(18)30)26(35)16-34(20-9-12-22(29)24(31)14-20)39(37,38)21-10-5-17(2)6-11-21/h5-14,25H,4,15-16H2,1-3H3,(H,32,36)
InChIKeyMXPLLZJVTDBCRX-UHFFFAOYSA-N
MW631.41 g/mol
LogP6.36
Rot. Bonds10

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

2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132697635) has the molecular formula C27H27Cl4N3O4S and a molecular weight of 631.41 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132697635
Molecular FormulaC27H27Cl4N3O4S
Molecular Weight631.41 g/mol
Exact Mass629.05
IUPAC Name2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27Cl4N3O4S/c1-4-25(27(36)32-3)33(15-18-7-8-19(28)13-23(18)30)26(35)16-34(20-9-12-22(29)24(31)14-20)39(37,38)21-10-5-17(2)6-11-21/h5-14,25H,4,15-16H2,1-3H3,(H,32,36)
InChIKeyMXPLLZJVTDBCRX-UHFFFAOYSA-N
XLogP6.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.41
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697374
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125073330
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585642
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132694903
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132697242
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100718412
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696497
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125106894
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132756424
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100721531
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585133
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585195

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132697635) is 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is MXPLLZJVTDBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl4N3O4S/c1-4-25(27(36)32-3)33(15-18-7-8-19(28)13-23(18)30)26(35)16-34(20-9-12-22(29)24(31)14-20)39(37,38)21-10-5-17(2)6-11-21/h5-14,25H,4,15-16H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 631.41 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).