2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide

C17H23N5O4S2 — CID 142401283

IUPAC2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide
SMILESCNc1nccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2C2CCCC2)n1
InChIInChI=1S/C17H23N5O4S2/c1-19-17-20-9-8-13(22-17)11-21-28(25,26)16-7-6-14(27(18,23)24)10-15(16)12-4-2-3-5-12/h6-10,12,21H,2-5,11H2,1H3,(H2,18,23,24)(H,19,20,22)
InChIKeyUGCBQFLPTOTZNK-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.30
Rot. Bonds7

About 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide

2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide (PubChem CID 142401283) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide
PubChem CID142401283
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide
SMILESCNc1nccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2C2CCCC2)n1
InChIInChI=1S/C17H23N5O4S2/c1-19-17-20-9-8-13(22-17)11-21-28(25,26)16-7-6-14(27(18,23)24)10-15(16)12-4-2-3-5-12/h6-10,12,21H,2-5,11H2,1H3,(H2,18,23,24)(H,19,20,22)
InChIKeyUGCBQFLPTOTZNK-UHFFFAOYSA-N
XLogP1.30
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide (CID 142401283) is 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide is CNc1nccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2C2CCCC2)n1.
What is the InChIKey of 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide?
The InChIKey is UGCBQFLPTOTZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-19-17-20-9-8-13(22-17)11-21-28(25,26)16-7-6-14(27(18,23)24)10-15(16)12-4-2-3-5-12/h6-10,12,21H,2-5,11H2,1H3,(H2,18,23,24)(H,19,20,22).
What are the key properties of 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide?
2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide has a molecular weight of 425.54 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 142401283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).