2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C30H34F3N3O4S — CID 132693962

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34F3N3O4S/c1-4-18-34-29(38)27(5-2)35(20-23-16-14-22(3)15-17-23)28(37)21-36(41(39,40)26-12-7-6-8-13-26)25-11-9-10-24(19-25)30(31,32)33/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,34,38)
InChIKeyHUQSHQFEDODKEX-UHFFFAOYSA-N
MW589.68 g/mol
LogP5.54
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132693962) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132693962
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34F3N3O4S/c1-4-18-34-29(38)27(5-2)35(20-23-16-14-22(3)15-17-23)28(37)21-36(41(39,40)26-12-7-6-8-13-26)25-11-9-10-24(19-25)30(31,32)33/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,34,38)
InChIKeyHUQSHQFEDODKEX-UHFFFAOYSA-N
XLogP5.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100578836
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100679032
2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695545
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132641876
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557489
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132694657
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100598331
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100598322
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132693956
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558310
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542587

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132693962) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(C)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-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HUQSHQFEDODKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-4-18-34-29(38)27(5-2)35(20-23-16-14-22(3)15-17-23)28(37)21-36(41(39,40)26-12-7-6-8-13-26)25-11-9-10-24(19-25)30(31,32)33/h6-17,19,27H,4-5,18,20-21H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 589.68 g/mol, XLogP of 5.54, 12 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-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132693962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).