(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H32Cl2F3N3O4S — CID 125075717

IUPAC(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H32Cl2F3N3O4S/c1-19(2)16-36-29(40)21(4)37(17-22-7-9-23(31)10-8-22)28(39)18-38(43(41,42)25-12-5-20(3)6-13-25)24-11-14-27(32)26(15-24)30(33,34)35/h5-15,19,21H,16-18H2,1-4H3,(H,36,40)/t21-/m1/s1
InChIKeyPEMYLDSENOKVHA-OAQYLSRUSA-N
MW658.57 g/mol
LogP6.71
Rot. Bonds11

About (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125075717) has the molecular formula C30H32Cl2F3N3O4S and a molecular weight of 658.57 g/mol. Its IUPAC name is (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125075717
Molecular FormulaC30H32Cl2F3N3O4S
Molecular Weight658.57 g/mol
Exact Mass657.14
IUPAC Name(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H32Cl2F3N3O4S/c1-19(2)16-36-29(40)21(4)37(17-22-7-9-23(31)10-8-22)28(39)18-38(43(41,42)25-12-5-20(3)6-13-25)24-11-14-27(32)26(15-24)30(33,34)35/h5-15,19,21H,16-18H2,1-4H3,(H,36,40)/t21-/m1/s1
InChIKeyPEMYLDSENOKVHA-OAQYLSRUSA-N
XLogP6.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732856
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132758012
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]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070196
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132756240
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233284
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685788
(2S)-2-[(4-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 100574406
N-butan-2-yl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132756213
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074818
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743180
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132744362

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125075717) is (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is PEMYLDSENOKVHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O4S/c1-19(2)16-36-29(40)21(4)37(17-22-7-9-23(31)10-8-22)28(39)18-38(43(41,42)25-12-5-20(3)6-13-25)24-11-14-27(32)26(15-24)30(33,34)35/h5-15,19,21H,16-18H2,1-4H3,(H,36,40)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 658.57 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125075717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).