4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide

C20H20ClN3O2S — CID 122185748

IUPAC4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccn2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)14-5-8-16(9-6-14)27(25,26)24-18-10-7-15(21)13-17(18)19-22-11-4-12-23-19/h4-13,24H,1-3H3
InChIKeyRNVKRMMOXPZWOH-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.90
Rot. Bonds4

About 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide

4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide (PubChem CID 122185748) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide
PubChem CID122185748
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccn2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)14-5-8-16(9-6-14)27(25,26)24-18-10-7-15(21)13-17(18)19-22-11-4-12-23-19/h4-13,24H,1-3H3
InChIKeyRNVKRMMOXPZWOH-UHFFFAOYSA-N
XLogP4.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide (CID 122185748) is 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide?
The InChIKey is RNVKRMMOXPZWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-20(2,3)14-5-8-16(9-6-14)27(25,26)24-18-10-7-15(21)13-17(18)19-22-11-4-12-23-19/h4-13,24H,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide has a molecular weight of 401.92 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 122185748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).