4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide

C17H13ClN4O2S2 — CID 127027291

IUPAC4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H13ClN4O2S2/c18-11-1-6-14-15(7-11)25-9-10-8-20-17(22-16(10)14)21-12-2-4-13(5-3-12)26(19,23)24/h1-8H,9H2,(H2,19,23,24)(H,20,21,22)
InChIKeyVARBZMKGVIDKRK-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.79
Rot. Bonds3

About 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide

4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 127027291) has the molecular formula C17H13ClN4O2S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID127027291
Molecular FormulaC17H13ClN4O2S2
Molecular Weight404.90 g/mol
Exact Mass404.02
IUPAC Name4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C17H13ClN4O2S2/c18-11-1-6-14-15(7-11)25-9-10-8-20-17(22-16(10)14)21-12-2-4-13(5-3-12)26(19,23)24/h1-8H,9H2,(H2,19,23,24)(H,20,21,22)
InChIKeyVARBZMKGVIDKRK-UHFFFAOYSA-N
XLogP3.79
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide (CID 127027291) is 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1.
What is the InChIKey of 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is VARBZMKGVIDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S2/c18-11-1-6-14-15(7-11)25-9-10-8-20-17(22-16(10)14)21-12-2-4-13(5-3-12)26(19,23)24/h1-8H,9H2,(H2,19,23,24)(H,20,21,22).
What are the key properties of 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide?
4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 404.90 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 127027291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).