acetic acid;4-(aminomethyl)benzenesulfonamide

C9H14N2O4S — CID 25590

IUPACacetic acid;4-(aminomethyl)benzenesulfonamide
SMILESCC(=O)O.NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)
InChIKeyUILOTUUZKGTYFQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.12
Rot. Bonds2

About acetic acid;4-(aminomethyl)benzenesulfonamide

acetic acid;4-(aminomethyl)benzenesulfonamide (PubChem CID 25590) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is acetic acid;4-(aminomethyl)benzenesulfonamide.

Molecular Properties

Compound Nameacetic acid;4-(aminomethyl)benzenesulfonamide
PubChem CID25590
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Nameacetic acid;4-(aminomethyl)benzenesulfonamide
SMILESCC(=O)O.NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)
InChIKeyUILOTUUZKGTYFQ-UHFFFAOYSA-N
XLogP-0.12
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Mafenide
CID 3998
Mafenide Hydrochloride
CID 67313
p-Toluenesulfonamide, N-benzyl-
CID 95801
N-((4-Methylphenyl)sulfonyl)glycine
CID 70653
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
CID 95822
3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
2-[[(4-Methylphenyl)sulfonyl]amino]propanoic acid
CID 362747
4-(Benzenesulfonamidomethyl)benzene-1-sulfonamide
CID 724642
4-(4-Methylbenzenesulfonamido)butanoic acid
CID 1714937
4-methyl-N-[(4-sulfamoylphenyl)methyl]benzene-1-sulfonamide
CID 2525511
Methyl 2-(4-methylphenylsulfonamido)acetate
CID 562880
4-(1-Aminoethyl)benzene-1-sulfonamide
CID 3689755

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(aminomethyl)benzenesulfonamide?
The IUPAC name of acetic acid;4-(aminomethyl)benzenesulfonamide (CID 25590) is acetic acid;4-(aminomethyl)benzenesulfonamide.
What is the SMILES notation for acetic acid;4-(aminomethyl)benzenesulfonamide?
The canonical SMILES for acetic acid;4-(aminomethyl)benzenesulfonamide is CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of acetic acid;4-(aminomethyl)benzenesulfonamide?
The InChIKey is UILOTUUZKGTYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4).
What are the key properties of acetic acid;4-(aminomethyl)benzenesulfonamide?
acetic acid;4-(aminomethyl)benzenesulfonamide has a molecular weight of 246.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(aminomethyl)benzenesulfonamide is sourced from PubChem (CID 25590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).