5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline

C12H14ClN3O2S — CID 81176090

IUPAC5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
SMILESCCn1cc(CS(=O)(=O)c2ccc(Cl)cc2N)cn1
InChIInChI=1S/C12H14ClN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)12-4-3-10(13)5-11(12)14/h3-7H,2,8,14H2,1H3
InChIKeyWGDBLTZIVQWANK-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.11
Rot. Bonds4

About 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline

5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline (PubChem CID 81176090) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
PubChem CID81176090
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
SMILESCCn1cc(CS(=O)(=O)c2ccc(Cl)cc2N)cn1
InChIInChI=1S/C12H14ClN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)12-4-3-10(13)5-11(12)14/h3-7H,2,8,14H2,1H3
InChIKeyWGDBLTZIVQWANK-UHFFFAOYSA-N
XLogP2.11
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.11
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

4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243
4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466249
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]-5-chloroaniline
CID 81175587
5-chloro-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfonyl)aniline
CID 81175196
5-chloro-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-methoxybenzenesulfonamide
CID 131934877
5-chloro-2-(2-methylpropylsulfonyl)aniline
CID 81175352
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butan-1-amine
CID 81195208
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
5-chloro-N-(1-ethylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 39836974

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline (CID 81176090) is 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline is CCn1cc(CS(=O)(=O)c2ccc(Cl)cc2N)cn1.
What is the InChIKey of 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline?
The InChIKey is WGDBLTZIVQWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-2-16-7-9(6-15-16)8-19(17,18)12-4-3-10(13)5-11(12)14/h3-7H,2,8,14H2,1H3.
What are the key properties of 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline?
5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline has a molecular weight of 299.78 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81176090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).