3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H16ClN5O2S — CID 53328966

IUPAC3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-7-3-6-14(9-15)23-17-10-16(20-11-21-17)22-13-5-2-4-12(18)8-13/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyPCISBQXGUUSKII-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.53
Rot. Bonds6

About 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53328966) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53328966
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-7-3-6-14(9-15)23-17-10-16(20-11-21-17)22-13-5-2-4-12(18)8-13/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyPCISBQXGUUSKII-UHFFFAOYSA-N
XLogP3.53
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bisanilinopyrimidine, 9i
CID 70702156
4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide
CID 2608
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
Bisanilinopyrimidine, 9d
CID 70702151
Bisanilinopyrimidine, 9n
CID 70702161
4-amino-6-[[(1S)-1-(8-chloro-1,1-dioxo-2-phenyl-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 130338615
3-({4-[(2,4-Difluorophenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138034
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53257414
3-[(6-anilinopyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
CID 53257415
N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328229
N-methyl-3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328965
N-methyl-3-[[6-(methylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328967

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53328966) is 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is PCISBQXGUUSKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-7-3-6-14(9-15)23-17-10-16(20-11-21-17)22-13-5-2-4-12(18)8-13/h2-11,19H,1H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 389.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53328966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).