(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide

C20H23FN2O5S — CID 39952464

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN2O5S/c1-13(2)19(22-29(25,26)18-7-5-4-6-15(18)21)20(24)23(3)11-14-8-9-16-17(10-14)28-12-27-16/h4-10,13,19,22H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyRVNTWBVBPRCQCE-IBGZPJMESA-N
MW422.48 g/mol
LogP2.52
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide (PubChem CID 39952464) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide
PubChem CID39952464
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN2O5S/c1-13(2)19(22-29(25,26)18-7-5-4-6-15(18)21)20(24)23(3)11-14-8-9-16-17(10-14)28-12-27-16/h4-10,13,19,22H,11-12H2,1-3H3/t19-/m0/s1
InChIKeyRVNTWBVBPRCQCE-IBGZPJMESA-N
XLogP2.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide 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-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 24642020
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
CID 55372217
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 17453736
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide (CID 39952464) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide?
The InChIKey is RVNTWBVBPRCQCE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13(2)19(22-29(25,26)18-7-5-4-6-15(18)21)20(24)23(3)11-14-8-9-16-17(10-14)28-12-27-16/h4-10,13,19,22H,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide has a molecular weight of 422.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 39952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).