4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H27N5O2S — CID 112922508

IUPAC4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C19H27N5O2S/c1-15-14-18(23-19(22-15)24-12-4-2-3-5-13-24)21-11-10-16-6-8-17(9-7-16)27(20,25)26/h6-9,14H,2-5,10-13H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyKEQNXPMBNAVURW-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.47
Rot. Bonds6

About 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 112922508) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID112922508
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N2CCCCCC2)n1
InChIInChI=1S/C19H27N5O2S/c1-15-14-18(23-19(22-15)24-12-4-2-3-5-13-24)21-11-10-16-6-8-17(9-7-16)27(20,25)26/h6-9,14H,2-5,10-13H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyKEQNXPMBNAVURW-UHFFFAOYSA-N
XLogP2.47
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112913985
4-[2-[[3-(azepan-1-yl)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
CID 112955931
2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 112922536
4-[2-[[2-(diethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922501
4-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 112856046
4-[[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 134712640
4-[2-[[6-methyl-2-(N-methylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922513
4-[2-[[6-(tert-butylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112874870
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910186
N-ethyl-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 62190895
6-methyl-N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112920054
N-(2-methoxyethyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910154

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 112922508) is 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1cc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N2CCCCCC2)n1.
What is the InChIKey of 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is KEQNXPMBNAVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-15-14-18(23-19(22-15)24-12-4-2-3-5-13-24)21-11-10-16-6-8-17(9-7-16)27(20,25)26/h6-9,14H,2-5,10-13H2,1H3,(H2,20,25,26)(H,21,22,23).
What are the key properties of 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 389.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 112922508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).