2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C18H17ClN4O3S — CID 42474755

IUPAC2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(C)n1
InChIInChI=1S/C18H17ClN4O3S/c1-12-20-17(11-18(21-12)26-2)22-13-7-9-14(10-8-13)23-27(24,25)16-6-4-3-5-15(16)19/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyZPJIGDFXJWWJFM-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 42474755) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID42474755
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(C)n1
InChIInChI=1S/C18H17ClN4O3S/c1-12-20-17(11-18(21-12)26-2)22-13-7-9-14(10-8-13)23-27(24,25)16-6-4-3-5-15(16)19/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyZPJIGDFXJWWJFM-UHFFFAOYSA-N
XLogP3.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 42474812
2-chloro-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312728
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42065482
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
N-(6-methoxy-2-methylpyrimidin-4-yl)benzenesulfonamide
CID 25035779
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 42474755) is 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is COc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(C)n1.
What is the InChIKey of 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is ZPJIGDFXJWWJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-12-20-17(11-18(21-12)26-2)22-13-7-9-14(10-8-13)23-27(24,25)16-6-4-3-5-15(16)19/h3-11,23H,1-2H3,(H,20,21,22).
What are the key properties of 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 404.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 42474755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).