2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C31H33Cl3F3N3O4S — CID 132759493

IUPAC2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H33Cl3F3N3O4S/c1-5-28(30(42)38-16-19(2)3)39(17-21-8-9-22(32)14-27(21)34)29(41)18-40(45(43,44)24-11-6-20(4)7-12-24)23-10-13-26(33)25(15-23)31(35,36)37/h6-15,19,28H,5,16-18H2,1-4H3,(H,38,42)
InChIKeyIPGOXZBBSDUUQM-UHFFFAOYSA-N
MW707.04 g/mol
LogP7.75
Rot. Bonds12

About 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132759493) has the molecular formula C31H33Cl3F3N3O4S and a molecular weight of 707.04 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132759493
Molecular FormulaC31H33Cl3F3N3O4S
Molecular Weight707.04 g/mol
Exact Mass705.12
IUPAC Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H33Cl3F3N3O4S/c1-5-28(30(42)38-16-19(2)3)39(17-21-8-9-22(32)14-27(21)34)29(41)18-40(45(43,44)24-11-6-20(4)7-12-24)23-10-13-26(33)25(15-23)31(35,36)37/h6-15,19,28H,5,16-18H2,1-4H3,(H,38,42)
InChIKeyIPGOXZBBSDUUQM-UHFFFAOYSA-N
XLogP7.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.04
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693239
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132698305
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647642
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067182
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132757307
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756368
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132759297
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255632
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125095350
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125075717
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559006
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070196

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132759493) is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is IPGOXZBBSDUUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3F3N3O4S/c1-5-28(30(42)38-16-19(2)3)39(17-21-8-9-22(32)14-27(21)34)29(41)18-40(45(43,44)24-11-6-20(4)7-12-24)23-10-13-26(33)25(15-23)31(35,36)37/h6-15,19,28H,5,16-18H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 707.04 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132759493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).