(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide

C19H22N2O5S — CID 25488693

IUPAC(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O5S/c1-13(2)18(21-27(23,24)15-6-4-3-5-7-15)19(22)20-11-14-8-9-16-17(10-14)26-12-25-16/h3-10,13,18,21H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyZQFZYSOTVKMAHZ-SFHVURJKSA-N
MW390.46 g/mol
LogP2.03
Rot. Bonds7

About (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide

(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide (PubChem CID 25488693) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
PubChem CID25488693
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O5S/c1-13(2)18(21-27(23,24)15-6-4-3-5-7-15)19(22)20-11-14-8-9-16-17(10-14)26-12-25-16/h3-10,13,18,21H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyZQFZYSOTVKMAHZ-SFHVURJKSA-N
XLogP2.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
CID 27760935
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-butan-2-yl]sulfamoyl]benzamide
CID 9314645
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide (CID 25488693) is (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide?
The InChIKey is ZQFZYSOTVKMAHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(2)18(21-27(23,24)15-6-4-3-5-7-15)19(22)20-11-14-8-9-16-17(10-14)26-12-25-16/h3-10,13,18,21H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide?
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide has a molecular weight of 390.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 25488693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).