benzamido propane-1-sulfonate

C10H13NO4S — CID 141165676

IUPACbenzamido propane-1-sulfonate
SMILESCCCS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-2-8-16(13,14)15-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyNTHOKIPPCBANRL-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.09
Rot. Bonds5

About benzamido propane-1-sulfonate

benzamido propane-1-sulfonate (PubChem CID 141165676) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is benzamido propane-1-sulfonate.

Molecular Properties

Compound Namebenzamido propane-1-sulfonate
PubChem CID141165676
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namebenzamido propane-1-sulfonate
SMILESCCCS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-2-8-16(13,14)15-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyNTHOKIPPCBANRL-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzamido ethanesulfonate
CID 134265286
benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 170532141
benzohydrazide;propane
CID 90709051
N-ethylbenzamide
CID 160772566
benzohydrazide;pentane-1-sulfonamide
CID 67849298
N-ethylbenzamide;hydrochloride
CID 57444995
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
benzohydrazide;ethanol;hydrochloride
CID 70295048
N-phenylmethoxy-3-(propylsulfonylamino)benzamide
CID 32581421
N-(ethylsulfamoyl)benzamide
CID 154250118
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
calcium;hydride;propyl N-benzoylsulfamate
CID 174416476

Frequently Asked Questions

What is the IUPAC name of benzamido propane-1-sulfonate?
The IUPAC name of benzamido propane-1-sulfonate (CID 141165676) is benzamido propane-1-sulfonate.
What is the SMILES notation for benzamido propane-1-sulfonate?
The canonical SMILES for benzamido propane-1-sulfonate is CCCS(=O)(=O)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido propane-1-sulfonate?
The InChIKey is NTHOKIPPCBANRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-8-16(13,14)15-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12).
What are the key properties of benzamido propane-1-sulfonate?
benzamido propane-1-sulfonate has a molecular weight of 243.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido propane-1-sulfonate is sourced from PubChem (CID 141165676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).