3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide

C27H28N4O7S — CID 135264839

IUPAC3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1cccc(C(N)=O)c1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O7S/c1-17-6-3-4-9-24(17)39(35,36)30-27(34)29-21(12-10-18-7-5-8-19(14-18)25(28)32)26(33)31(2)20-11-13-22-23(15-20)38-16-37-22/h3-9,11,13-15,21H,10,12,16H2,1-2H3,(H2,28,32)(H2,29,30,34)/t21-/m0/s1
InChIKeyHJFYSXQTXHEYBF-NRFANRHFSA-N
MW552.61 g/mol
LogP2.47
Rot. Bonds9

About 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide

3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide (PubChem CID 135264839) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
PubChem CID135264839
Molecular FormulaC27H28N4O7S
Molecular Weight552.61 g/mol
Exact Mass552.17
IUPAC Name3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1cccc(C(N)=O)c1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N4O7S/c1-17-6-3-4-9-24(17)39(35,36)30-27(34)29-21(12-10-18-7-5-8-19(14-18)25(28)32)26(33)31(2)20-11-13-22-23(15-20)38-16-37-22/h3-9,11,13-15,21H,10,12,16H2,1-2H3,(H2,28,32)(H2,29,30,34)/t21-/m0/s1
InChIKeyHJFYSXQTXHEYBF-NRFANRHFSA-N
XLogP2.47
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide 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)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
CID 122510071
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]acetamide
CID 118047678
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
CID 122509973
(2S)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dichlorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-[4-(2-oxopropyl)phenyl]propanamide;(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 158387683

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide?
The IUPAC name of 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide (CID 135264839) is 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](CCc1cccc(C(N)=O)c1)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide?
The InChIKey is HJFYSXQTXHEYBF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-17-6-3-4-9-24(17)39(35,36)30-27(34)29-21(12-10-18-7-5-8-19(14-18)25(28)32)26(33)31(2)20-11-13-22-23(15-20)38-16-37-22/h3-9,11,13-15,21H,10,12,16H2,1-2H3,(H2,28,32)(H2,29,30,34)/t21-/m0/s1.
What are the key properties of 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide?
3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide has a molecular weight of 552.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 135264839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).