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

C18H17ClN4O3S — CID 108781556

IUPAC5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)ncn2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-12-9-18(21-11-20-12)22-14-4-6-15(7-5-14)23-27(24,25)17-10-13(19)3-8-16(17)26-2/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyDDXQKOZIOCXMPI-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.99
Rot. Bonds6

About 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 108781556) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID108781556
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)ncn2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-12-9-18(21-11-20-12)22-14-4-6-15(7-5-14)23-27(24,25)17-10-13(19)3-8-16(17)26-2/h3-11,23H,1-2H3,(H,20,21,22)
InChIKeyDDXQKOZIOCXMPI-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

2,5-dimethoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108781559
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108756608
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
5-chloro-2-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 3476038
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
5-chloro-N-(5-chloro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 839351
5-chloro-2-methoxy-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122355237

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 108781556) is 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)ncn2)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is DDXQKOZIOCXMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-12-9-18(21-11-20-12)22-14-4-6-15(7-5-14)23-27(24,25)17-10-13(19)3-8-16(17)26-2/h3-11,23H,1-2H3,(H,20,21,22).
What are the key properties of 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
5-chloro-2-methoxy-N-[4-[(6-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 5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 108781556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).