7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

C18H17ClN2O6S — CID 29265060

IUPAC7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O6S/c19-13-7-11(8-16-17(13)27-10-26-16)18(23)20-14-9-12(3-4-15(14)22)28(24,25)21-5-1-2-6-21/h3-4,7-9,22H,1-2,5-6,10H2,(H,20,23)
InChIKeyITZNMEOQBXJTOL-UHFFFAOYSA-N
MW424.86 g/mol
LogP2.81
Rot. Bonds4

About 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 29265060) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID29265060
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O6S/c19-13-7-11(8-16-17(13)27-10-26-16)18(23)20-14-9-12(3-4-15(14)22)28(24,25)21-5-1-2-6-21/h3-4,7-9,22H,1-2,5-6,10H2,(H,20,23)
InChIKeyITZNMEOQBXJTOL-UHFFFAOYSA-N
XLogP2.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)phenyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 39755188
7-chloro-N-(5-chloro-2-hydroxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 56581240
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
2,3-dichloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 18108806
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 27672665
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
5-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55792224
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060173
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide (CID 29265060) is 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ITZNMEOQBXJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c19-13-7-11(8-16-17(13)27-10-26-16)18(23)20-14-9-12(3-4-15(14)22)28(24,25)21-5-1-2-6-21/h3-4,7-9,22H,1-2,5-6,10H2,(H,20,23).
What are the key properties of 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).