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

C25H26N2O6S — CID 43871412

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C25H26N2O6S/c1-17-12-20(9-11-22(17)31-2)34(29,30)27-21(13-18-6-4-3-5-7-18)25(28)26-15-19-8-10-23-24(14-19)33-16-32-23/h3-12,14,21,27H,13,15-16H2,1-2H3,(H,26,28)
InChIKeyBDGJQSLWCPWLMO-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.94
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43871412) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43871412
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C25H26N2O6S/c1-17-12-20(9-11-22(17)31-2)34(29,30)27-21(13-18-6-4-3-5-7-18)25(28)26-15-19-8-10-23-24(14-19)33-16-32-23/h3-12,14,21,27H,13,15-16H2,1-2H3,(H,26,28)
InChIKeyBDGJQSLWCPWLMO-UHFFFAOYSA-N
XLogP2.94
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
CID 94861803
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538526
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 28542046
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865785
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 28541625
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 43871412) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is BDGJQSLWCPWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-17-12-20(9-11-22(17)31-2)34(29,30)27-21(13-18-6-4-3-5-7-18)25(28)26-15-19-8-10-23-24(14-19)33-16-32-23/h3-12,14,21,27H,13,15-16H2,1-2H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 482.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43871412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).