N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide

C25H25N3O6S — CID 4845849

IUPACN-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1
InChIInChI=1S/C25H25N3O6S/c1-32-21-7-3-2-6-19(21)27-35(30,31)24-15-18(9-10-20(24)28-12-4-5-13-28)26-25(29)17-8-11-22-23(14-17)34-16-33-22/h2-3,6-11,14-15,27H,4-5,12-13,16H2,1H3,(H,26,29)
InChIKeyJQNOVSOPCVDGGM-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.08
Rot. Bonds7

About N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4845849) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4845849
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1
InChIInChI=1S/C25H25N3O6S/c1-32-21-7-3-2-6-19(21)27-35(30,31)24-15-18(9-10-20(24)28-12-4-5-13-28)26-25(29)17-8-11-22-23(14-17)34-16-33-22/h2-3,6-11,14-15,27H,4-5,12-13,16H2,1H3,(H,26,29)
InChIKeyJQNOVSOPCVDGGM-UHFFFAOYSA-N
XLogP4.08
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trimethoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]benzamide
CID 3359599
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 5040459
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]cyclobutanecarboxamide
CID 4008711
3-(dimethylsulfamoyl)-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]benzamide
CID 4849688
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 3438508
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]cyclopentanecarboxamide
CID 4837031
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide
CID 98405272
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide
CID 98405271
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-nitrobenzamide
CID 4560302
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98417359
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7686735

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide (CID 4845849) is N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1.
What is the InChIKey of N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JQNOVSOPCVDGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-32-21-7-3-2-6-19(21)27-35(30,31)24-15-18(9-10-20(24)28-12-4-5-13-28)26-25(29)17-8-11-22-23(14-17)34-16-33-22/h2-3,6-11,14-15,27H,4-5,12-13,16H2,1H3,(H,26,29).
What are the key properties of N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4845849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).