4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide

C16H18ClN5O5S — CID 146166238

IUPAC4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(Cl)nc(C(=O)N3CCOCC3)c2CO)cc1
InChIInChI=1S/C16H18ClN5O5S/c17-16-20-13(15(24)22-5-7-27-8-6-22)12(9-23)14(21-16)19-10-1-3-11(4-2-10)28(18,25)26/h1-4,23H,5-9H2,(H2,18,25,26)(H,19,20,21)
InChIKeyXIPKRBKGHKQRCN-UHFFFAOYSA-N
MW427.87 g/mol
LogP0.49
Rot. Bonds5

About 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide

4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 146166238) has the molecular formula C16H18ClN5O5S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID146166238
Molecular FormulaC16H18ClN5O5S
Molecular Weight427.87 g/mol
Exact Mass427.07
IUPAC Name4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(Cl)nc(C(=O)N3CCOCC3)c2CO)cc1
InChIInChI=1S/C16H18ClN5O5S/c17-16-20-13(15(24)22-5-7-27-8-6-22)12(9-23)14(21-16)19-10-1-3-11(4-2-10)28(18,25)26/h1-4,23H,5-9H2,(H2,18,25,26)(H,19,20,21)
InChIKeyXIPKRBKGHKQRCN-UHFFFAOYSA-N
XLogP0.49
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]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-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 146166238) is 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(C(=O)N3CCOCC3)c2CO)cc1.
What is the InChIKey of 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is XIPKRBKGHKQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O5S/c17-16-20-13(15(24)22-5-7-27-8-6-22)12(9-23)14(21-16)19-10-1-3-11(4-2-10)28(18,25)26/h1-4,23H,5-9H2,(H2,18,25,26)(H,19,20,21).
What are the key properties of 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 427.87 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 146166238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).