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

C25H25N3O7S — CID 118047697

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O7S/c1-28(18-12-13-20-22(15-18)35-16-34-20)24(29)19(14-17-8-4-3-5-9-17)26-25(30)27-36(31,32)23-11-7-6-10-21(23)33-2/h3-13,15,19H,14,16H2,1-2H3,(H2,26,27,30)/t19-/m0/s1
InChIKeySJOYJFLTIBSRGF-IBGZPJMESA-N
MW511.56 g/mol
LogP2.69
Rot. Bonds8

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (PubChem CID 118047697) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
PubChem CID118047697
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25N3O7S/c1-28(18-12-13-20-22(15-18)35-16-34-20)24(29)19(14-17-8-4-3-5-9-17)26-25(30)27-36(31,32)23-11-7-6-10-21(23)33-2/h3-13,15,19H,14,16H2,1-2H3,(H2,26,27,30)/t19-/m0/s1
InChIKeySJOYJFLTIBSRGF-IBGZPJMESA-N
XLogP2.69
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(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
N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]sulfonylcarbamoylamino]-3-phenylpropanamide
CID 122509973
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-2-[[oxo-(oxomethylidene)-(2-propan-2-ylphenyl)-λ6-sulfanyl]carbamoylamino]-3-phenylpropanamide
CID 144836004
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 (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (CID 118047697) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is COc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is SJOYJFLTIBSRGF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-28(18-12-13-20-22(15-18)35-16-34-20)24(29)19(14-17-8-4-3-5-9-17)26-25(30)27-36(31,32)23-11-7-6-10-21(23)33-2/h3-13,15,19H,14,16H2,1-2H3,(H2,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 511.56 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 118047697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).