3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide

C15H19ClN4O2S2 — CID 89306621

IUPAC3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SCC(C)C)c(Nc2cc(Cl)ncn2)c1
InChIInChI=1S/C15H19ClN4O2S2/c1-10(2)8-23-13-5-4-11(24(21,22)17-3)6-12(13)20-15-7-14(16)18-9-19-15/h4-7,9-10,17H,8H2,1-3H3,(H,18,19,20)
InChIKeyXBYHBSFVPSSHCI-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.53
Rot. Bonds7

About 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide

3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide (PubChem CID 89306621) has the molecular formula C15H19ClN4O2S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide
PubChem CID89306621
Molecular FormulaC15H19ClN4O2S2
Molecular Weight386.93 g/mol
Exact Mass386.06
IUPAC Name3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SCC(C)C)c(Nc2cc(Cl)ncn2)c1
InChIInChI=1S/C15H19ClN4O2S2/c1-10(2)8-23-13-5-4-11(24(21,22)17-3)6-12(13)20-15-7-14(16)18-9-19-15/h4-7,9-10,17H,8H2,1-3H3,(H,18,19,20)
InChIKeyXBYHBSFVPSSHCI-UHFFFAOYSA-N
XLogP3.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
N-(6-chloropyrimidin-4-yl)-4-propan-2-ylbenzenesulfonamide
CID 86003781
3-[[6-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 159977633
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfanylbenzenesulfonamide
CID 67376697
6-chloro-N-(2-ethylphenyl)pyrimidin-4-amine
CID 61277140
6-chloro-N-(6-chloropyrimidin-4-yl)pyrimidin-4-amine
CID 56605349
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 89306733
N-[2-[(6-chloropyrimidin-4-yl)amino]phenyl]-N-methylmethanesulfonamide
CID 155414964
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
4-amino-N-(6-chloropyrimidin-4-yl)benzenesulfonamide
CID 20781945

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide?
The IUPAC name of 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide (CID 89306621) is 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide?
The canonical SMILES for 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide is CNS(=O)(=O)c1ccc(SCC(C)C)c(Nc2cc(Cl)ncn2)c1.
What is the InChIKey of 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide?
The InChIKey is XBYHBSFVPSSHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S2/c1-10(2)8-23-13-5-4-11(24(21,22)17-3)6-12(13)20-15-7-14(16)18-9-19-15/h4-7,9-10,17H,8H2,1-3H3,(H,18,19,20).
What are the key properties of 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide?
3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide has a molecular weight of 386.93 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyrimidin-4-yl)amino]-N-methyl-4-(2-methylpropylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 89306621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).