N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C31H35ClF3N3O4S — CID 132756213

IUPACN-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35ClF3N3O4S/c1-6-22(4)36-30(40)23(5)37(18-24-11-7-20(2)8-12-24)29(39)19-38(43(41,42)26-14-9-21(3)10-15-26)25-13-16-28(32)27(17-25)31(33,34)35/h7-17,22-23H,6,18-19H2,1-5H3,(H,36,40)
InChIKeyWBCSEQHWHBQGGN-UHFFFAOYSA-N
MW638.15 g/mol
LogP6.50
Rot. Bonds11

About N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132756213) has the molecular formula C31H35ClF3N3O4S and a molecular weight of 638.15 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132756213
Molecular FormulaC31H35ClF3N3O4S
Molecular Weight638.15 g/mol
Exact Mass637.20
IUPAC NameN-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H35ClF3N3O4S/c1-6-22(4)36-30(40)23(5)37(18-24-11-7-20(2)8-12-24)29(39)19-38(43(41,42)26-14-9-21(3)10-15-26)25-13-16-28(32)27(17-25)31(33,34)35/h7-17,22-23H,6,18-19H2,1-5H3,(H,36,40)
InChIKeyWBCSEQHWHBQGGN-UHFFFAOYSA-N
XLogP6.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.15
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132756792
(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100517998
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100552609
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685788
(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100644534
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746678
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100585332
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132756240
2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226843
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573652
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132696578
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125075717

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132756213) is N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is WBCSEQHWHBQGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4S/c1-6-22(4)36-30(40)23(5)37(18-24-11-7-20(2)8-12-24)29(39)19-38(43(41,42)26-14-9-21(3)10-15-26)25-13-16-28(32)27(17-25)31(33,34)35/h7-17,22-23H,6,18-19H2,1-5H3,(H,36,40).
What are the key properties of N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 638.15 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132756213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).