(benzylcarbamoylamino)methanesulfonic acid

C9H12N2O4S — CID 14889772

IUPAC(benzylcarbamoylamino)methanesulfonic acid
SMILESO=C(NCc1ccccc1)NCS(=O)(=O)O
InChIInChI=1S/C9H12N2O4S/c12-9(11-7-16(13,14)15)10-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)(H,13,14,15)
InChIKeyPVZIIGFMJCVOJT-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.33
Rot. Bonds4

About (benzylcarbamoylamino)methanesulfonic acid

(benzylcarbamoylamino)methanesulfonic acid (PubChem CID 14889772) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (benzylcarbamoylamino)methanesulfonic acid.

Molecular Properties

Compound Name(benzylcarbamoylamino)methanesulfonic acid
PubChem CID14889772
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name(benzylcarbamoylamino)methanesulfonic acid
SMILESO=C(NCc1ccccc1)NCS(=O)(=O)O
InChIInChI=1S/C9H12N2O4S/c12-9(11-7-16(13,14)15)10-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)(H,13,14,15)
InChIKeyPVZIIGFMJCVOJT-UHFFFAOYSA-N
XLogP0.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
1-benzyl-3-methylurea;ethane
CID 90763782
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 106335754
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851

Frequently Asked Questions

What is the IUPAC name of (benzylcarbamoylamino)methanesulfonic acid?
The IUPAC name of (benzylcarbamoylamino)methanesulfonic acid (CID 14889772) is (benzylcarbamoylamino)methanesulfonic acid.
What is the SMILES notation for (benzylcarbamoylamino)methanesulfonic acid?
The canonical SMILES for (benzylcarbamoylamino)methanesulfonic acid is O=C(NCc1ccccc1)NCS(=O)(=O)O.
What is the InChIKey of (benzylcarbamoylamino)methanesulfonic acid?
The InChIKey is PVZIIGFMJCVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-9(11-7-16(13,14)15)10-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)(H,13,14,15).
What are the key properties of (benzylcarbamoylamino)methanesulfonic acid?
(benzylcarbamoylamino)methanesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylcarbamoylamino)methanesulfonic acid is sourced from PubChem (CID 14889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).