2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide

C23H27ClF3N3O4S — CID 132685080

IUPAC2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H27ClF3N3O4S/c1-4-19(22(32)28-5-2)29(14-16-9-7-6-8-10-16)21(31)15-30(35(3,33)34)20-13-17(23(25,26)27)11-12-18(20)24/h6-13,19H,4-5,14-15H2,1-3H3,(H,28,32)
InChIKeyRXXAVFWOSXFBFP-UHFFFAOYSA-N
MW534.00 g/mol
LogP4.07
Rot. Bonds10

About 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide (PubChem CID 132685080) has the molecular formula C23H27ClF3N3O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
PubChem CID132685080
Molecular FormulaC23H27ClF3N3O4S
Molecular Weight534.00 g/mol
Exact Mass533.14
IUPAC Name2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H27ClF3N3O4S/c1-4-19(22(32)28-5-2)29(14-16-9-7-6-8-10-16)21(31)15-30(35(3,33)34)20-13-17(23(25,26)27)11-12-18(20)24/h6-13,19H,4-5,14-15H2,1-3H3,(H,28,32)
InChIKeyRXXAVFWOSXFBFP-UHFFFAOYSA-N
XLogP4.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100539346
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638047
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132689902
(2R)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552935
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639783
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132744667
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749423
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132696145
N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132745711
N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132748642
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125098927
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132685068

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide (CID 132685080) is 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide?
The InChIKey is RXXAVFWOSXFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O4S/c1-4-19(22(32)28-5-2)29(14-16-9-7-6-8-10-16)21(31)15-30(35(3,33)34)20-13-17(23(25,26)27)11-12-18(20)24/h6-13,19H,4-5,14-15H2,1-3H3,(H,28,32).
What are the key properties of 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide has a molecular weight of 534.00 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).