2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline

C11H12ClN3O2S — CID 82881981

IUPAC2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCn1ccc(CS(=O)(=O)c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C11H12ClN3O2S/c1-15-5-4-8(14-15)7-18(16,17)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyRXOGGHHZXPBYDI-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.63
Rot. Bonds3

About 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline

2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 82881981) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID82881981
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCn1ccc(CS(=O)(=O)c2ccc(N)c(Cl)c2)n1
InChIInChI=1S/C11H12ClN3O2S/c1-15-5-4-8(14-15)7-18(16,17)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyRXOGGHHZXPBYDI-UHFFFAOYSA-N
XLogP1.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
3-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82882885
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81202555
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
3-bromo-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106546637
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
4-amino-3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990672
4-amino-3-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline (CID 82881981) is 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline is Cn1ccc(CS(=O)(=O)c2ccc(N)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is RXOGGHHZXPBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-15-5-4-8(14-15)7-18(16,17)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3.
What are the key properties of 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 285.76 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 82881981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).