2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C29H31F4N3O4S — CID 132748818

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31F4N3O4S/c1-4-20(2)34-28(38)21(3)35(18-22-13-15-24(30)16-14-22)27(37)19-36(41(39,40)26-11-6-5-7-12-26)25-10-8-9-23(17-25)29(31,32)33/h5-17,20-21H,4,18-19H2,1-3H3,(H,34,38)
InChIKeyJRWJFXXKFNNYEE-UHFFFAOYSA-N
MW593.64 g/mol
LogP5.37
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132748818) has the molecular formula C29H31F4N3O4S and a molecular weight of 593.64 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132748818
Molecular FormulaC29H31F4N3O4S
Molecular Weight593.64 g/mol
Exact Mass593.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31F4N3O4S/c1-4-20(2)34-28(38)21(3)35(18-22-13-15-24(30)16-14-22)27(37)19-36(41(39,40)26-11-6-5-7-12-26)25-10-8-9-23(17-25)29(31,32)33/h5-17,20-21H,4,18-19H2,1-3H3,(H,34,38)
InChIKeyJRWJFXXKFNNYEE-UHFFFAOYSA-N
XLogP5.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516960
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542587
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125089917
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687969
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132732551
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125070080
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132754277
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100679032
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754476
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132743777
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125101029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132748818) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is JRWJFXXKFNNYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O4S/c1-4-20(2)34-28(38)21(3)35(18-22-13-15-24(30)16-14-22)27(37)19-36(41(39,40)26-11-6-5-7-12-26)25-10-8-9-23(17-25)29(31,32)33/h5-17,20-21H,4,18-19H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 593.64 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).