4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide

C17H21N3O5S — CID 51128729

IUPAC4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)c2ccc3c(c2)OCO3)cc1C(N)=O
InChIInChI=1S/C17H21N3O5S/c1-17(2,11-4-5-14-15(6-11)25-10-24-14)9-19-26(22,23)12-7-13(16(18)21)20(3)8-12/h4-8,19H,9-10H2,1-3H3,(H2,18,21)
InChIKeyYIBBAMVUWOMHKT-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.11
Rot. Bonds6

About 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 51128729) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID51128729
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)c2ccc3c(c2)OCO3)cc1C(N)=O
InChIInChI=1S/C17H21N3O5S/c1-17(2,11-4-5-14-15(6-11)25-10-24-14)9-19-26(22,23)12-7-13(16(18)21)20(3)8-12/h4-8,19H,9-10H2,1-3H3,(H2,18,21)
InChIKeyYIBBAMVUWOMHKT-UHFFFAOYSA-N
XLogP1.11
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]pyrazol-1-yl]acetic acid
CID 138001311
4-[(2-amino-2-methylpropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119988182
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
4-[(3-amino-2,2-difluoropropyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 114383910
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 86870479
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
1-methyl-4-[2-(methylamino)ethylsulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 119973057
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
4-[(2-amino-2-cyclopropylethyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 115301253
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 51128729) is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)NCC(C)(C)c2ccc3c(c2)OCO3)cc1C(N)=O.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is YIBBAMVUWOMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2,11-4-5-14-15(6-11)25-10-24-14)9-19-26(22,23)12-7-13(16(18)21)20(3)8-12/h4-8,19H,9-10H2,1-3H3,(H2,18,21).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide?
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 51128729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).