(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35ClFN3O5S — CID 100507803

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35ClFN3O5S/c1-24(2)37-34(41)31(20-25-12-6-4-7-13-25)38(22-26-14-10-11-17-29(26)36)33(40)23-39(30-21-27(35)18-19-32(30)44-3)45(42,43)28-15-8-5-9-16-28/h4-19,21,24,31H,20,22-23H2,1-3H3,(H,37,41)/t31-/m0/s1
InChIKeyCRFSPACKJSCJQR-HKBQPEDESA-N
MW652.19 g/mol
LogP5.85
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100507803) has the molecular formula C34H35ClFN3O5S and a molecular weight of 652.19 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100507803
Molecular FormulaC34H35ClFN3O5S
Molecular Weight652.19 g/mol
Exact Mass651.20
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35ClFN3O5S/c1-24(2)37-34(41)31(20-25-12-6-4-7-13-25)38(22-26-14-10-11-17-29(26)36)33(40)23-39(30-21-27(35)18-19-32(30)44-3)45(42,43)28-15-8-5-9-16-28/h4-19,21,24,31H,20,22-23H2,1-3H3,(H,37,41)/t31-/m0/s1
InChIKeyCRFSPACKJSCJQR-HKBQPEDESA-N
XLogP5.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125103754
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125078676
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100510998
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643757
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541067
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262510
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066129
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502584
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227123
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507615
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125073381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100507803) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is CRFSPACKJSCJQR-HKBQPEDESA-N. The full InChI is InChI=1S/C34H35ClFN3O5S/c1-24(2)37-34(41)31(20-25-12-6-4-7-13-25)38(22-26-14-10-11-17-29(26)36)33(40)23-39(30-21-27(35)18-19-32(30)44-3)45(42,43)28-15-8-5-9-16-28/h4-19,21,24,31H,20,22-23H2,1-3H3,(H,37,41)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 652.19 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100507803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).