N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide

C19H22N2O5S — CID 3643188

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O5S/c1-3-16(21-27(23,24)15-7-4-13(2)5-8-15)19(22)20-11-14-6-9-17-18(10-14)26-12-25-17/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyLNMGIQKYCSOSOG-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.10
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 3643188) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID3643188
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O5S/c1-3-16(21-27(23,24)15-7-4-13(2)5-8-15)19(22)20-11-14-6-9-17-18(10-14)26-12-25-17/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyLNMGIQKYCSOSOG-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-butan-2-yl]sulfamoyl]benzamide
CID 9314645
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetamide
CID 2207036
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55483478
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 3643188) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is LNMGIQKYCSOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-16(21-27(23,24)15-7-4-13(2)5-8-15)19(22)20-11-14-6-9-17-18(10-14)26-12-25-17/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 390.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 3643188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).