4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline

C13H13ClN2O2S — CID 81192659

IUPAC4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-9-6-11(15)2-3-13(9)19(17,18)8-10-4-5-16-7-12(10)14/h2-7H,8,15H2,1H3
InChIKeyQCQSKNYUJUCWSP-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.60
Rot. Bonds3

About 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline

4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline (PubChem CID 81192659) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
PubChem CID81192659
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-9-6-11(15)2-3-13(9)19(17,18)8-10-4-5-16-7-12(10)14/h2-7H,8,15H2,1H3
InChIKeyQCQSKNYUJUCWSP-UHFFFAOYSA-N
XLogP2.60
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
4-amino-2-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954417
3-chloro-4-[(4-propan-2-ylphenyl)sulfonylmethyl]pyridine
CID 122157862
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-bromo-2-[(3-chloro-4-pyridinyl)methylsulfonyl]benzoic acid
CID 115382194
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
CID 81184624
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698284
5-amino-N-(4-chloro-3-pyridinyl)-2-methylbenzenesulfonamide
CID 83165893

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline?
The IUPAC name of 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline (CID 81192659) is 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline.
What is the SMILES notation for 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline?
The canonical SMILES for 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)(=O)Cc1ccncc1Cl.
What is the InChIKey of 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline?
The InChIKey is QCQSKNYUJUCWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9-6-11(15)2-3-13(9)19(17,18)8-10-4-5-16-7-12(10)14/h2-7H,8,15H2,1H3.
What are the key properties of 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline?
4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline has a molecular weight of 296.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline is sourced from PubChem (CID 81192659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).