2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H38FN3O5S — CID 133172254

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H38FN3O5S/c1-26(2)23-37-35(41)33(22-27-12-6-4-7-13-27)38(24-28-14-10-11-17-32(28)36)34(40)25-39(29-18-20-30(44-3)21-19-29)45(42,43)31-15-8-5-9-16-31/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)
InChIKeyGQVPUWTXZLEQQF-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.44
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172254) has the molecular formula C35H38FN3O5S and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172254
Molecular FormulaC35H38FN3O5S
Molecular Weight631.77 g/mol
Exact Mass631.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H38FN3O5S/c1-26(2)23-37-35(41)33(22-27-12-6-4-7-13-27)38(24-28-14-10-11-17-32(28)36)34(40)25-39(29-18-20-30(44-3)21-19-29)45(42,43)31-15-8-5-9-16-31/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)
InChIKeyGQVPUWTXZLEQQF-UHFFFAOYSA-N
XLogP5.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172246
(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125078840
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087514
(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076950
(2R)-2-[benzyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085937
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125074593
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262494
(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076773
(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100743176
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077913
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231946
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233267

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172254) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is GQVPUWTXZLEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O5S/c1-26(2)23-37-35(41)33(22-27-12-6-4-7-13-27)38(24-28-14-10-11-17-32(28)36)34(40)25-39(29-18-20-30(44-3)21-19-29)45(42,43)31-15-8-5-9-16-31/h4-21,26,33H,22-25H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 631.77 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).