N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide

C28H27N5O6S — CID 122509973

IUPACN-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1-c1cnn(C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N5O6S/c1-32-17-20(16-29-32)22-10-6-7-11-26(22)40(36,37)31-28(35)30-23(14-19-8-4-3-5-9-19)27(34)33(2)21-12-13-24-25(15-21)39-18-38-24/h3-13,15-17,23H,14,18H2,1-2H3,(H2,30,31,35)
InChIKeyGSKMUGGLLGIHJD-UHFFFAOYSA-N
MW561.62 g/mol
LogP3.08
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide

N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide (PubChem CID 122509973) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
PubChem CID122509973
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1-c1cnn(C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H27N5O6S/c1-32-17-20(16-29-32)22-10-6-7-11-26(22)40(36,37)31-28(35)30-23(14-19-8-4-3-5-9-19)27(34)33(2)21-12-13-24-25(15-21)39-18-38-24/h3-13,15-17,23H,14,18H2,1-2H3,(H2,30,31,35)
InChIKeyGSKMUGGLLGIHJD-UHFFFAOYSA-N
XLogP3.08
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
CID 144836004
(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122523392
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-(2,4,5-trifluorophenyl)propanamide
CID 122510071
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510020

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide (CID 122509973) is N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1-c1cnn(C)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is GSKMUGGLLGIHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-32-17-20(16-29-32)22-10-6-7-11-26(22)40(36,37)31-28(35)30-23(14-19-8-4-3-5-9-19)27(34)33(2)21-12-13-24-25(15-21)39-18-38-24/h3-13,15-17,23H,14,18H2,1-2H3,(H2,30,31,35).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 561.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 122509973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).