3-(phenylcarbamoylamino)propane-1-sulfonic acid

C10H14N2O4S — CID 88585167

IUPAC3-(phenylcarbamoylamino)propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C10H14N2O4S/c13-10(11-7-4-8-17(14,15)16)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12,13)(H,14,15,16)
InChIKeyNTLWQXGKSWPMRE-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.09
Rot. Bonds5

About 3-(phenylcarbamoylamino)propane-1-sulfonic acid

3-(phenylcarbamoylamino)propane-1-sulfonic acid (PubChem CID 88585167) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(phenylcarbamoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(phenylcarbamoylamino)propane-1-sulfonic acid
PubChem CID88585167
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-(phenylcarbamoylamino)propane-1-sulfonic acid
SMILESO=C(NCCCS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C10H14N2O4S/c13-10(11-7-4-8-17(14,15)16)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12,13)(H,14,15,16)
InChIKeyNTLWQXGKSWPMRE-UHFFFAOYSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3697946
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-[2-(methylsulfamoyl)ethyl]-3-phenylurea
CID 110292892
3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
CID 58663829
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
1-phenyl-3-[3-(prop-1-enylamino)propyl]urea
CID 70507693
1-(3-cyclohexylpropyl)-3-phenylurea
CID 19835717

Frequently Asked Questions

What is the IUPAC name of 3-(phenylcarbamoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(phenylcarbamoylamino)propane-1-sulfonic acid (CID 88585167) is 3-(phenylcarbamoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(phenylcarbamoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(phenylcarbamoylamino)propane-1-sulfonic acid is O=C(NCCCS(=O)(=O)O)Nc1ccccc1.
What is the InChIKey of 3-(phenylcarbamoylamino)propane-1-sulfonic acid?
The InChIKey is NTLWQXGKSWPMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-10(11-7-4-8-17(14,15)16)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12,13)(H,14,15,16).
What are the key properties of 3-(phenylcarbamoylamino)propane-1-sulfonic acid?
3-(phenylcarbamoylamino)propane-1-sulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylcarbamoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 88585167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).