3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide

C13H21N3O5S2 — CID 77080072

IUPAC3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C13H21N3O5S2/c1-22(18,19)9-8-15-13(17)11-4-2-5-12(10-11)23(20,21)16-7-3-6-14/h2,4-5,10,16H,3,6-9,14H2,1H3,(H,15,17)
InChIKeyFJTMPBBSTGBVSE-UHFFFAOYSA-N
MW363.46 g/mol
LogP-0.91
Rot. Bonds9

About 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide

3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide (PubChem CID 77080072) has the molecular formula C13H21N3O5S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide
PubChem CID77080072
Molecular FormulaC13H21N3O5S2
Molecular Weight363.46 g/mol
Exact Mass363.09
IUPAC Name3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C13H21N3O5S2/c1-22(18,19)9-8-15-13(17)11-4-2-5-12(10-11)23(20,21)16-7-3-6-14/h2,4-5,10,16H,3,6-9,14H2,1H3,(H,15,17)
InChIKeyFJTMPBBSTGBVSE-UHFFFAOYSA-N
XLogP-0.91
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119382099
N-(3-aminopropyl)-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119408016
N-(3-aminopropyl)-3-(cyclopropylsulfamoyl)benzamide
CID 119405427
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
N-(3-methylbutyl)-3-(pentylsulfamoyl)benzamide
CID 109065314
3-(ethylsulfamoyl)-N-hexylbenzamide
CID 46538065
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-[3-(dimethylamino)propylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 109064177
N-[2-(2-fluorophenyl)ethyl]-3-(3-methoxypropylsulfamoyl)benzamide
CID 109063736
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
N-[2-(4-chlorophenyl)ethyl]-3-(propylsulfamoyl)benzamide
CID 109061886

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide (CID 77080072) is 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide is CS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)NCCCN)c1.
What is the InChIKey of 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is FJTMPBBSTGBVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S2/c1-22(18,19)9-8-15-13(17)11-4-2-5-12(10-11)23(20,21)16-7-3-6-14/h2,4-5,10,16H,3,6-9,14H2,1H3,(H,15,17).
What are the key properties of 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide?
3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 363.46 g/mol, XLogP of -0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfamoyl)-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 77080072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).