2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C36H40FN3O5S — CID 133233877

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40FN3O5S/c1-4-27(3)38-36(42)33(24-28-16-8-6-9-17-28)39(25-29-18-12-13-21-31(29)37)35(41)26-40(32-22-14-15-23-34(32)45-5-2)46(43,44)30-19-10-7-11-20-30/h6-23,27,33H,4-5,24-26H2,1-3H3,(H,38,42)
InChIKeyNDVTZZGLNCGLSP-UHFFFAOYSA-N
MW645.80 g/mol
LogP5.97
Rot. Bonds15

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133233877) has the molecular formula C36H40FN3O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133233877
Molecular FormulaC36H40FN3O5S
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40FN3O5S/c1-4-27(3)38-36(42)33(24-28-16-8-6-9-17-28)39(25-29-18-12-13-21-31(29)37)35(41)26-40(32-22-14-15-23-34(32)45-5-2)46(43,44)30-19-10-7-11-20-30/h6-23,27,33H,4-5,24-26H2,1-3H3,(H,38,42)
InChIKeyNDVTZZGLNCGLSP-UHFFFAOYSA-N
XLogP5.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097208
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098816
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110274
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133234012
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109903
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125109902
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125106402
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108544
N-butan-2-yl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227161
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125095291

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133233877) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is NDVTZZGLNCGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5S/c1-4-27(3)38-36(42)33(24-28-16-8-6-9-17-28)39(25-29-18-12-13-21-31(29)37)35(41)26-40(32-22-14-15-23-34(32)45-5-2)46(43,44)30-19-10-7-11-20-30/h6-23,27,33H,4-5,24-26H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 645.80 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133233877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).