4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C20H21ClN4O3S — CID 42474856

IUPAC4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H21ClN4O3S/c1-3-12-28-20-13-19(22-14(2)23-20)24-16-6-8-17(9-7-16)25-29(26,27)18-10-4-15(21)5-11-18/h4-11,13,25H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyGRBBACHYWSFCLU-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.77
Rot. Bonds8

About 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 42474856) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID42474856
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H21ClN4O3S/c1-3-12-28-20-13-19(22-14(2)23-20)24-16-6-8-17(9-7-16)25-29(26,27)18-10-4-15(21)5-11-18/h4-11,13,25H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyGRBBACHYWSFCLU-UHFFFAOYSA-N
XLogP4.77
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474858
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42065482
N-[(4-chlorophenyl)methyl]-2-methyl-6-propoxypyrimidin-4-amine
CID 82454030
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 42474856) is 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCCOc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)n1.
What is the InChIKey of 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is GRBBACHYWSFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-3-12-28-20-13-19(22-14(2)23-20)24-16-6-8-17(9-7-16)25-29(26,27)18-10-4-15(21)5-11-18/h4-11,13,25H,3,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 42474856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).