4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride

C18H17ClN4O2S — CID 143391612

IUPAC4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(S(=O)(=O)Cl)cc3)n2)cc1C
InChIInChI=1S/C18H17ClN4O2S/c1-12-3-4-15(11-13(12)2)21-17-9-10-20-18(23-17)22-14-5-7-16(8-6-14)26(19,24)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyZMFQYKQKKABCDE-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.51
Rot. Bonds5

About 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride

4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride (PubChem CID 143391612) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
PubChem CID143391612
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(S(=O)(=O)Cl)cc3)n2)cc1C
InChIInChI=1S/C18H17ClN4O2S/c1-12-3-4-15(11-13(12)2)21-17-9-10-20-18(23-17)22-14-5-7-16(8-6-14)26(19,24)25/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyZMFQYKQKKABCDE-UHFFFAOYSA-N
XLogP4.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902552
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412
4-N-[(4-chlorophenyl)methyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112891930
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897068
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The IUPAC name of 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride (CID 143391612) is 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The canonical SMILES for 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride is Cc1ccc(Nc2ccnc(Nc3ccc(S(=O)(=O)Cl)cc3)n2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The InChIKey is ZMFQYKQKKABCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-12-3-4-15(11-13(12)2)21-17-9-10-20-18(23-17)22-14-5-7-16(8-6-14)26(19,24)25/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride has a molecular weight of 388.88 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride is sourced from PubChem (CID 143391612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).