2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37ClFN3O4S — CID 133172035

IUPAC2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-25(2)22-38-35(42)33(21-27-7-5-4-6-8-27)39(23-28-11-13-29(36)14-12-28)34(41)24-40(31-17-9-26(3)10-18-31)45(43,44)32-19-15-30(37)16-20-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)
InChIKeyAOPMFAKLIPVXCK-UHFFFAOYSA-N
MW650.22 g/mol
LogP6.40
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172035) has the molecular formula C35H37ClFN3O4S and a molecular weight of 650.22 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172035
Molecular FormulaC35H37ClFN3O4S
Molecular Weight650.22 g/mol
Exact Mass649.22
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-25(2)22-38-35(42)33(21-27-7-5-4-6-8-27)39(23-28-11-13-29(36)14-12-28)34(41)24-40(31-17-9-26(3)10-18-31)45(43,44)32-19-15-30(37)16-20-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42)
InChIKeyAOPMFAKLIPVXCK-UHFFFAOYSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087405
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233335
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172726
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211986
(2R)-2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074519
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080371
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256710
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211974
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172087
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087438
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084157

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172035) is 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is AOPMFAKLIPVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN3O4S/c1-25(2)22-38-35(42)33(21-27-7-5-4-6-8-27)39(23-28-11-13-29(36)14-12-28)34(41)24-40(31-17-9-26(3)10-18-31)45(43,44)32-19-15-30(37)16-20-32/h4-20,25,33H,21-24H2,1-3H3,(H,38,42).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 650.22 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).