2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C31H36F3N3O5S — CID 132753796

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36F3N3O5S/c1-5-28(30(39)35-19-22(2)3)36(20-23-11-9-14-26(17-23)42-4)29(38)21-37(43(40,41)27-15-7-6-8-16-27)25-13-10-12-24(18-25)31(32,33)34/h6-18,22,28H,5,19-21H2,1-4H3,(H,35,39)
InChIKeyZKOWTLVTRORJTB-UHFFFAOYSA-N
MW619.71 g/mol
LogP5.49
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132753796) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132753796
Molecular FormulaC31H36F3N3O5S
Molecular Weight619.71 g/mol
Exact Mass619.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36F3N3O5S/c1-5-28(30(39)35-19-22(2)3)36(20-23-11-9-14-26(17-23)42-4)29(38)21-37(43(40,41)27-15-7-6-8-16-27)25-13-10-12-24(18-25)31(32,33)34/h6-18,22,28H,5,19-21H2,1-4H3,(H,35,39)
InChIKeyZKOWTLVTRORJTB-UHFFFAOYSA-N
XLogP5.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225315
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132757984
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132753803
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753948
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132745418
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132632185
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125102249
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132683552
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132742258
(2R)-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518258
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501311

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132753796) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)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]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is ZKOWTLVTRORJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5S/c1-5-28(30(39)35-19-22(2)3)36(20-23-11-9-14-26(17-23)42-4)29(38)21-37(43(40,41)27-15-7-6-8-16-27)25-13-10-12-24(18-25)31(32,33)34/h6-18,22,28H,5,19-21H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 619.71 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132753796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).