(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

C26H27N3O6S — CID 118039079

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1C[C@H](NC(=O)NS(=O)(=O)c1ccccc1C)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O6S/c1-17-8-4-6-10-19(17)14-21(25(30)29(3)20-12-13-22-23(15-20)35-16-34-22)27-26(31)28-36(32,33)24-11-7-5-9-18(24)2/h4-13,15,21H,14,16H2,1-3H3,(H2,27,28,31)/t21-/m0/s1
InChIKeyYNPXVSJZOPJVHF-NRFANRHFSA-N
MW509.58 g/mol
LogP3.29
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 118039079) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID118039079
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccccc1C[C@H](NC(=O)NS(=O)(=O)c1ccccc1C)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O6S/c1-17-8-4-6-10-19(17)14-21(25(30)29(3)20-12-13-22-23(15-20)35-16-34-22)27-26(31)28-36(32,33)24-11-7-5-9-18(24)2/h4-13,15,21H,14,16H2,1-3H3,(H2,27,28,31)/t21-/m0/s1
InChIKeyYNPXVSJZOPJVHF-NRFANRHFSA-N
XLogP3.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
3-[(3S)-4-[1,3-benzodioxol-5-yl(methyl)amino]-3-[(2-methylphenyl)sulfonylcarbamoylamino]-4-oxobutyl]benzamide
CID 135264839
(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
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
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 118039079) is (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccccc1C[C@H](NC(=O)NS(=O)(=O)c1ccccc1C)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is YNPXVSJZOPJVHF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-17-8-4-6-10-19(17)14-21(25(30)29(3)20-12-13-22-23(15-20)35-16-34-22)27-26(31)28-36(32,33)24-11-7-5-9-18(24)2/h4-13,15,21H,14,16H2,1-3H3,(H2,27,28,31)/t21-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 509.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 118039079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).