4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide

C11H11ClN4O2S — CID 116794691

IUPAC4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccnc(Cl)n2)ccc1N
InChIInChI=1S/C11H11ClN4O2S/c1-7-6-8(2-3-9(7)13)19(17,18)16-10-4-5-14-11(12)15-10/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyKHGXOWHLQIJMLO-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.82
Rot. Bonds3

About 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide

4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide (PubChem CID 116794691) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide
PubChem CID116794691
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccnc(Cl)n2)ccc1N
InChIInChI=1S/C11H11ClN4O2S/c1-7-6-8(2-3-9(7)13)19(17,18)16-10-4-5-14-11(12)15-10/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyKHGXOWHLQIJMLO-UHFFFAOYSA-N
XLogP1.82
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloropyrimidin-4-yl)sulfamoyl]-2-methylbenzamide
CID 116798900
3-chloro-N-(2-chloropyrimidin-4-yl)-4-methoxybenzenesulfonamide
CID 116798836
N-(2-chloropyrimidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 116798867
5-bromo-N-(2-chloropyrimidin-4-yl)-2-methylbenzenesulfonamide
CID 116795237
2-chloro-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794803
2,5-dibromo-N-(2-chloropyrimidin-4-yl)-4-methylbenzenesulfonamide
CID 116795242
2-bromo-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794837
5-amino-N-(2-chloropyrimidin-4-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 116794695
2-amino-4-chloro-N-(2-chloropyrimidin-4-yl)benzenesulfonamide
CID 116794766
4-amino-3-bromo-N-(2-chloro-4-methyl-3-pyridinyl)benzenesulfonamide
CID 65489469
2-amino-6-chloro-N-(2-chloropyrimidin-4-yl)benzenesulfonamide
CID 116794709
4-[(2-chloropyrimidin-4-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 116798901

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide (CID 116794691) is 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccnc(Cl)n2)ccc1N.
What is the InChIKey of 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide?
The InChIKey is KHGXOWHLQIJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-7-6-8(2-3-9(7)13)19(17,18)16-10-4-5-14-11(12)15-10/h2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide?
4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide has a molecular weight of 298.76 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloropyrimidin-4-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 116794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).