benzylsulfamic acid;ethane

C9H15NO3S — CID 154691965

IUPACbenzylsulfamic acid;ethane
SMILESCC.O=S(=O)(O)NCc1ccccc1
InChIInChI=1S/C7H9NO3S.C2H6/c9-12(10,11)8-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2,(H,9,10,11);1-2H3
InChIKeyUAIBNRSRQYWEAZ-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.61
Rot. Bonds3

About benzylsulfamic acid;ethane

benzylsulfamic acid;ethane (PubChem CID 154691965) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is benzylsulfamic acid;ethane.

Molecular Properties

Compound Namebenzylsulfamic acid;ethane
PubChem CID154691965
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namebenzylsulfamic acid;ethane
SMILESCC.O=S(=O)(O)NCc1ccccc1
InChIInChI=1S/C7H9NO3S.C2H6/c9-12(10,11)8-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2,(H,9,10,11);1-2H3
InChIKeyUAIBNRSRQYWEAZ-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzylsulfamic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 70601747
CID 70601747
N-benzyl-1-bromomethanesulfonamide
CID 75373678
N-(methylsulfamoyl)-1-phenylmethanamine
CID 20676291
sodium N-benzylsulfamate
CID 23702294
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
N-benzylhydroxylamine;formaldehyde
CID 87671632
N-(benzylsulfamoyl)butan-1-amine
CID 15569640
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
N-(bromomethyl)-1-phenylmethanesulfonamide
CID 174927038
(benzylamino)-hydroxy-oxoazanium;sulfuric acid
CID 70444817

Frequently Asked Questions

What is the IUPAC name of benzylsulfamic acid;ethane?
The IUPAC name of benzylsulfamic acid;ethane (CID 154691965) is benzylsulfamic acid;ethane.
What is the SMILES notation for benzylsulfamic acid;ethane?
The canonical SMILES for benzylsulfamic acid;ethane is CC.O=S(=O)(O)NCc1ccccc1.
What is the InChIKey of benzylsulfamic acid;ethane?
The InChIKey is UAIBNRSRQYWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.C2H6/c9-12(10,11)8-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2,(H,9,10,11);1-2H3.
What are the key properties of benzylsulfamic acid;ethane?
benzylsulfamic acid;ethane has a molecular weight of 217.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfamic acid;ethane is sourced from PubChem (CID 154691965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).