2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide

C29H39N3O6S — CID 132628141

IUPAC2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)28(33)15-10-18-32(39(2,35)36)24-16-17-26-27(19-24)38-21-37-26/h4,6-7,11-12,16-17,19,23,25H,3,5,8-10,13-15,18,20-21H2,1-2H3,(H,30,34)
InChIKeyONGBSCQDJQMKBR-UHFFFAOYSA-N
MW557.71 g/mol
LogP4.22
Rot. Bonds12

About 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide (PubChem CID 132628141) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
PubChem CID132628141
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)28(33)15-10-18-32(39(2,35)36)24-16-17-26-27(19-24)38-21-37-26/h4,6-7,11-12,16-17,19,23,25H,3,5,8-10,13-15,18,20-21H2,1-2H3,(H,30,34)
InChIKeyONGBSCQDJQMKBR-UHFFFAOYSA-N
XLogP4.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide 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

(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606256
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 100618950
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100638032
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133248398
(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526314
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
(2R)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548524
N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132633577
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534944
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125098969
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125083561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide (CID 132628141) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide?
The InChIKey is ONGBSCQDJQMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)28(33)15-10-18-32(39(2,35)36)24-16-17-26-27(19-24)38-21-37-26/h4,6-7,11-12,16-17,19,23,25H,3,5,8-10,13-15,18,20-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide?
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide has a molecular weight of 557.71 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).