(4-aminoanilino)methanesulfonic acid

C7H10N2O3S — CID 12631177

IUPAC(4-aminoanilino)methanesulfonic acid
SMILESNc1ccc(NCS(=O)(=O)O)cc1
InChIInChI=1S/C7H10N2O3S/c8-6-1-3-7(4-2-6)9-5-13(10,11)12/h1-4,9H,5,8H2,(H,10,11,12)
InChIKeyYZGZPZXXULDYCO-UHFFFAOYSA-N
MW202.24 g/mol
LogP0.53
Rot. Bonds3

About (4-aminoanilino)methanesulfonic acid

(4-aminoanilino)methanesulfonic acid (PubChem CID 12631177) has the molecular formula C7H10N2O3S and a molecular weight of 202.24 g/mol. Its IUPAC name is (4-aminoanilino)methanesulfonic acid.

Molecular Properties

Compound Name(4-aminoanilino)methanesulfonic acid
PubChem CID12631177
Molecular FormulaC7H10N2O3S
Molecular Weight202.24 g/mol
Exact Mass202.04
IUPAC Name(4-aminoanilino)methanesulfonic acid
SMILESNc1ccc(NCS(=O)(=O)O)cc1
InChIInChI=1S/C7H10N2O3S/c8-6-1-3-7(4-2-6)9-5-13(10,11)12/h1-4,9H,5,8H2,(H,10,11,12)
InChIKeyYZGZPZXXULDYCO-UHFFFAOYSA-N
XLogP0.53
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methoxyethyl)benzene-1,4-diamine;sulfuric acid
CID 71375043
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
2-(4-aminoanilino)acetamide
CID 19048353
N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
2-[3-(4-aminoanilino)propylsulfonyl]ethanol
CID 18927034
4-N-ethoxybenzene-1,4-diamine;sulfuric acid
CID 172834421
1-(4-aminoanilino)-3-hydroxypropan-2-one
CID 91371398
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
methanesulfonic acid;4-methylaniline
CID 175567140
4-N-(2-nitrosoethyl)benzene-1,4-diamine
CID 131970603
4-(4-aminophenyl)sulfonylaniline;ethanesulfonic acid
CID 506593

Frequently Asked Questions

What is the IUPAC name of (4-aminoanilino)methanesulfonic acid?
The IUPAC name of (4-aminoanilino)methanesulfonic acid (CID 12631177) is (4-aminoanilino)methanesulfonic acid.
What is the SMILES notation for (4-aminoanilino)methanesulfonic acid?
The canonical SMILES for (4-aminoanilino)methanesulfonic acid is Nc1ccc(NCS(=O)(=O)O)cc1.
What is the InChIKey of (4-aminoanilino)methanesulfonic acid?
The InChIKey is YZGZPZXXULDYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c8-6-1-3-7(4-2-6)9-5-13(10,11)12/h1-4,9H,5,8H2,(H,10,11,12).
What are the key properties of (4-aminoanilino)methanesulfonic acid?
(4-aminoanilino)methanesulfonic acid has a molecular weight of 202.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoanilino)methanesulfonic acid is sourced from PubChem (CID 12631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).