3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C21H28N3O4S+ — CID 9143604

IUPAC3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-23(28-2)29(26,27)20-11-7-10-17(14-20)21(25)22-15-18-8-3-4-9-19(18)16-24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H,22,25)/p+1
InChIKeyHQMWSQVCCGBXDN-UHFFFAOYSA-O
MW418.54 g/mol
LogP0.98
Rot. Bonds8

About 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 9143604) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID9143604
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-23(28-2)29(26,27)20-11-7-10-17(14-20)21(25)22-15-18-8-3-4-9-19(18)16-24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H,22,25)/p+1
InChIKeyHQMWSQVCCGBXDN-UHFFFAOYSA-O
XLogP0.98
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
N-(2,6-diethylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 18197987
N-[2-(cyclohexen-1-yl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31364918
3-[methoxy(methyl)sulfamoyl]-N-[[1-[(S)-methylsulfinyl]cyclobutyl]methyl]benzamide
CID 125141108
3-[methoxy(methyl)sulfamoyl]-N-[[1-[(R)-methylsulfinyl]cyclobutyl]methyl]benzamide
CID 125141107
N-[(2-methoxyphenyl)methyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26734370
3-[methoxy(methyl)sulfamoyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589604
N-[2-(3-chlorophenyl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31251417
N-[(2-methoxyphenyl)methyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2713335
4-[methoxy(methyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 8927243
2-chloro-5-[methoxy(methyl)sulfamoyl]-N-[(2-methylphenyl)methyl]benzamide
CID 9184405
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 9143604) is 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is CON(C)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1.
What is the InChIKey of 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is HQMWSQVCCGBXDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-23(28-2)29(26,27)20-11-7-10-17(14-20)21(25)22-15-18-8-3-4-9-19(18)16-24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 418.54 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(methyl)sulfamoyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 9143604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).