N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C13H18N2O5S — CID 27745107

IUPACN,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O5S/c1-19-11-6-5-10(13(16)14-20-2)9-12(11)21(17,18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyKBQAJXVWJABINU-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.77
Rot. Bonds5

About N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 27745107) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID27745107
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N2O5S/c1-19-11-6-5-10(13(16)14-20-2)9-12(11)21(17,18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyKBQAJXVWJABINU-UHFFFAOYSA-N
XLogP0.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119523306
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 45373598

Frequently Asked Questions

What is the IUPAC name of N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 27745107) is N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide is CONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KBQAJXVWJABINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-19-11-6-5-10(13(16)14-20-2)9-12(11)21(17,18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 314.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 27745107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).