2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

C27H29ClFN3O4S — CID 132687349

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4S/c1-4-25(27(34)30-3)31(17-20-7-11-22(29)12-8-20)26(33)18-32(23-13-5-19(2)6-14-23)37(35,36)24-15-9-21(28)10-16-24/h5-16,25H,4,17-18H2,1-3H3,(H,30,34)
InChIKeySHCWLSRAEMCQGR-UHFFFAOYSA-N
MW546.06 g/mol
LogP4.54
Rot. Bonds10

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132687349) has the molecular formula C27H29ClFN3O4S and a molecular weight of 546.06 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132687349
Molecular FormulaC27H29ClFN3O4S
Molecular Weight546.06 g/mol
Exact Mass545.16
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4S/c1-4-25(27(34)30-3)31(17-20-7-11-22(29)12-8-20)26(33)18-32(23-13-5-19(2)6-14-23)37(35,36)24-15-9-21(28)10-16-24/h5-16,25H,4,17-18H2,1-3H3,(H,30,34)
InChIKeySHCWLSRAEMCQGR-UHFFFAOYSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683926
N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132747891
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132681747
2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689940
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125077793
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125106500
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132684937
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689401
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559980
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylbutanamide
CID 132693895

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (CID 132687349) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is SHCWLSRAEMCQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4S/c1-4-25(27(34)30-3)31(17-20-7-11-22(29)12-8-20)26(33)18-32(23-13-5-19(2)6-14-23)37(35,36)24-15-9-21(28)10-16-24/h5-16,25H,4,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 546.06 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132687349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).