2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

C33H40FN3O4S — CID 132634431

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40FN3O4S/c1-4-31(33(39)35-28-11-7-5-8-12-28)36(22-26-16-18-27(34)19-17-26)32(38)23-37(29-20-15-24(2)25(3)21-29)42(40,41)30-13-9-6-10-14-30/h6,9-10,13-21,28,31H,4-5,7-8,11-12,22-23H2,1-3H3,(H,35,39)
InChIKeyMDVQUQHHMQSENE-UHFFFAOYSA-N
MW593.77 g/mol
LogP5.89
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132634431) has the molecular formula C33H40FN3O4S and a molecular weight of 593.77 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132634431
Molecular FormulaC33H40FN3O4S
Molecular Weight593.77 g/mol
Exact Mass593.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H40FN3O4S/c1-4-31(33(39)35-28-11-7-5-8-12-28)36(22-26-16-18-27(34)19-17-26)32(38)23-37(29-20-15-24(2)25(3)21-29)42(40,41)30-13-9-6-10-14-30/h6,9-10,13-21,28,31H,4-5,7-8,11-12,22-23H2,1-3H3,(H,35,39)
InChIKeyMDVQUQHHMQSENE-UHFFFAOYSA-N
XLogP5.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132631079
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051609
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631188
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637395
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529447
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563295
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525565
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641477
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563557

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132634431) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is MDVQUQHHMQSENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O4S/c1-4-31(33(39)35-28-11-7-5-8-12-28)36(22-26-16-18-27(34)19-17-26)32(38)23-37(29-20-15-24(2)25(3)21-29)42(40,41)30-13-9-6-10-14-30/h6,9-10,13-21,28,31H,4-5,7-8,11-12,22-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 593.77 g/mol, XLogP of 5.89, 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)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132634431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).