2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine

C17H21ClN4O3S — CID 53490570

IUPAC2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-25-14-7-6-12(10-13(14)18)26(23,24)15-11-20-17(21-16(15)19)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9H2,1H3,(H2,19,20,21)
InChIKeyJEMLEHNEHMYIBM-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.93
Rot. Bonds4

About 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine

2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53490570) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine
PubChem CID53490570
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-25-14-7-6-12(10-13(14)18)26(23,24)15-11-20-17(21-16(15)19)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9H2,1H3,(H2,19,20,21)
InChIKeyJEMLEHNEHMYIBM-UHFFFAOYSA-N
XLogP2.93
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 53490574
2-(azepan-1-yl)-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
CID 53490639
3-chloro-4-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298771
3-chloro-4-methoxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790196
5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 53490701
5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 53490695
5-methoxy-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 84665508
1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one
CID 53490623
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
CID 53490612
2-(4-cyclohexylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
CID 50840620
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine (CID 53490570) is 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine is COc1ccc(S(=O)(=O)c2cnc(N3CCCCCC3)nc2N)cc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is JEMLEHNEHMYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-25-14-7-6-12(10-13(14)18)26(23,24)15-11-20-17(21-16(15)19)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine?
2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 396.90 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-(3-chloro-4-methoxyphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53490570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).