3-(5-chloro-2-methylanilino)propane-1-sulfonic acid

C10H14ClNO3S — CID 12544213

IUPAC3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
SMILESCc1ccc(Cl)cc1NCCCS(=O)(=O)O
InChIInChI=1S/C10H14ClNO3S/c1-8-3-4-9(11)7-10(8)12-5-2-6-16(13,14)15/h3-4,7,12H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyQSXUZPGROGCKLX-UHFFFAOYSA-N
MW263.75 g/mol
LogP2.34
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid

3-(5-chloro-2-methylanilino)propane-1-sulfonic acid (PubChem CID 12544213) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
PubChem CID12544213
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
SMILESCc1ccc(Cl)cc1NCCCS(=O)(=O)O
InChIInChI=1S/C10H14ClNO3S/c1-8-3-4-9(11)7-10(8)12-5-2-6-16(13,14)15/h3-4,7,12H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyQSXUZPGROGCKLX-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
3-(5-chloro-2-methylanilino)-N-pentylpropanamide
CID 109032149
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
2-[2-(5-chloro-2-methylanilino)ethylsulfonyl]benzamide
CID 175806473
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid (CID 12544213) is 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid is Cc1ccc(Cl)cc1NCCCS(=O)(=O)O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid?
The InChIKey is QSXUZPGROGCKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-8-3-4-9(11)7-10(8)12-5-2-6-16(13,14)15/h3-4,7,12H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid?
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid has a molecular weight of 263.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 12544213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).