4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide

C17H14N4O2S2 — CID 127027289

IUPAC4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIInChI=1S/C17H14N4O2S2/c18-25(22,23)13-7-5-12(6-8-13)20-17-19-9-11-10-24-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H2,18,22,23)(H,19,20,21)
InChIKeyNOACBRAIEONKTR-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.14
Rot. Bonds3

About 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide

4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide (PubChem CID 127027289) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide
PubChem CID127027289
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIInChI=1S/C17H14N4O2S2/c18-25(22,23)13-7-5-12(6-8-13)20-17-19-9-11-10-24-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H2,18,22,23)(H,19,20,21)
InChIKeyNOACBRAIEONKTR-UHFFFAOYSA-N
XLogP3.14
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide 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 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide?
The IUPAC name of 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide (CID 127027289) is 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1.
What is the InChIKey of 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide?
The InChIKey is NOACBRAIEONKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c18-25(22,23)13-7-5-12(6-8-13)20-17-19-9-11-10-24-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H2,18,22,23)(H,19,20,21).
What are the key properties of 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide?
4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide has a molecular weight of 370.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-thiochromeno[4,3-d]pyrimidin-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 127027289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).