3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide

C19H18ClN3O4S — CID 23122642

IUPAC3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cncnc1OCCOc1ccccc1
InChIInChI=1S/C19H18ClN3O4S/c1-14-16(20)8-5-9-18(14)28(24,25)23-17-12-21-13-22-19(17)27-11-10-26-15-6-3-2-4-7-15/h2-9,12-13,23H,10-11H2,1H3
InChIKeyBOQURMINYWNZIW-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.70
Rot. Bonds8

About 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 23122642) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide
PubChem CID23122642
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cncnc1OCCOc1ccccc1
InChIInChI=1S/C19H18ClN3O4S/c1-14-16(20)8-5-9-18(14)28(24,25)23-17-12-21-13-22-19(17)27-11-10-26-15-6-3-2-4-7-15/h2-9,12-13,23H,10-11H2,1H3
InChIKeyBOQURMINYWNZIW-UHFFFAOYSA-N
XLogP3.70
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide (CID 23122642) is 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cncnc1OCCOc1ccccc1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is BOQURMINYWNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-14-16(20)8-5-9-18(14)28(24,25)23-17-12-21-13-22-19(17)27-11-10-26-15-6-3-2-4-7-15/h2-9,12-13,23H,10-11H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 419.89 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 23122642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).