2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C33H40BrN3O4S — CID 132644021

IUPAC2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40BrN3O4S/c1-4-31(33(39)35-28-8-6-5-7-9-28)36(22-26-14-10-24(2)11-15-26)32(38)23-37(29-18-16-27(34)17-19-29)42(40,41)30-20-12-25(3)13-21-30/h10-21,28,31H,4-9,22-23H2,1-3H3,(H,35,39)
InChIKeyIDTYSSAIRBFYGO-UHFFFAOYSA-N
MW654.67 g/mol
LogP6.52
Rot. Bonds11

About 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132644021) has the molecular formula C33H40BrN3O4S and a molecular weight of 654.67 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132644021
Molecular FormulaC33H40BrN3O4S
Molecular Weight654.67 g/mol
Exact Mass653.19
IUPAC Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40BrN3O4S/c1-4-31(33(39)35-28-8-6-5-7-9-28)36(22-26-14-10-24(2)11-15-26)32(38)23-37(29-18-16-27(34)17-19-29)42(40,41)30-20-12-25(3)13-21-30/h10-21,28,31H,4-9,22-23H2,1-3H3,(H,35,39)
InChIKeyIDTYSSAIRBFYGO-UHFFFAOYSA-N
XLogP6.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051252
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545621
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132626500
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132644559
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132644021) is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is IDTYSSAIRBFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O4S/c1-4-31(33(39)35-28-8-6-5-7-9-28)36(22-26-14-10-24(2)11-15-26)32(38)23-37(29-18-16-27(34)17-19-29)42(40,41)30-20-12-25(3)13-21-30/h10-21,28,31H,4-9,22-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 654.67 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132644021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).