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

C27H25Cl3F3N3O4S — CID 132698305

IUPAC2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)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/C27H25Cl3F3N3O4S/c1-16-4-9-21(10-5-16)41(39,40)36(20-8-11-23(29)22(13-20)27(31,32)33)15-25(37)35(17(2)26(38)34-3)14-18-6-7-19(28)12-24(18)30/h4-13,17H,14-15H2,1-3H3,(H,34,38)
InChIKeyJODLTWLBXDWZDS-UHFFFAOYSA-N
MW650.93 g/mol
LogP6.33
Rot. Bonds9

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

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132698305) has the molecular formula C27H25Cl3F3N3O4S and a molecular weight of 650.93 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132698305
Molecular FormulaC27H25Cl3F3N3O4S
Molecular Weight650.93 g/mol
Exact Mass649.06
IUPAC Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)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/C27H25Cl3F3N3O4S/c1-16-4-9-21(10-5-16)41(39,40)36(20-8-11-23(29)22(13-20)27(31,32)33)15-25(37)35(17(2)26(38)34-3)14-18-6-7-19(28)12-24(18)30/h4-13,17H,14-15H2,1-3H3,(H,34,38)
InChIKeyJODLTWLBXDWZDS-UHFFFAOYSA-N
XLogP6.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 56.33
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-(2-methylpropyl)butanamide
CID 132759493
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100671767
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132693057
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132696461
(2R)-N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125057043
(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
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647642
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692648
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125075717
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132758012

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-methylpropanamide?
The IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (CID 132698305) is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)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-methylpropanamide?
The InChIKey is JODLTWLBXDWZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3F3N3O4S/c1-16-4-9-21(10-5-16)41(39,40)36(20-8-11-23(29)22(13-20)27(31,32)33)15-25(37)35(17(2)26(38)34-3)14-18-6-7-19(28)12-24(18)30/h4-13,17H,14-15H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 650.93 g/mol, XLogP of 6.33, 9 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-methylpropanamide is sourced from PubChem (CID 132698305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).