4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide

C21H20ClN3O3S — CID 10094186

IUPAC4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncn2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-21(2,3)14-4-7-16(8-5-14)29(27,28)25-18-9-6-15(22)12-17(18)20(26)19-10-11-23-13-24-19/h4-13,25H,1-3H3
InChIKeyZKVAOBRUMPEXTG-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.46
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10094186) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID10094186
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncn2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-21(2,3)14-4-7-16(8-5-14)29(27,28)25-18-9-6-15(22)12-17(18)20(26)19-10-11-23-13-24-19/h4-13,25H,1-3H3
InChIKeyZKVAOBRUMPEXTG-UHFFFAOYSA-N
XLogP4.46
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

Vercirnon
CID 10343454
4-tert-butyl-N-(4-chloro-2-pyrimidin-2-ylphenyl)benzenesulfonamide
CID 122185748
N-[2-(5-aminopyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 122185749
4-tert-butyl-N-(4-chloro-2-isonicotinoylphenyl)benzenesulfonamide
CID 9823937
4-tert-Butyl-N-[4-chloro-2-(2-methyl-pyridine-4-carbonyl)-phenyl]benzenesulfonamide
CID 9980828
4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 10004354
N-[4-Chloro-2-(pyridine-4-carbonyl)-phenyl]-4-(1,1-dimethyl-propyl)-benzenesulfonamide
CID 10026396
4-tert-Butyl-N-[4-chloro-2-(pyridine-2-carbonyl)-phenyl]-benzenesulfonamide
CID 10094123
4-tert-Butyl-N-[4-chloro-2-(6-methyl-pyridine-3-carbonyl)-phenyl]-benzenesulfonamide
CID 10094914
4-tert-Butyl-N-[4-chloro-2-(pyrazine-2-carbonyl)-phenyl]-benzenesulfonamide
CID 10252082
4-tert-butyl-N-[4-chloro-2-(2-cyanopyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10321706
4-Acetyl-N-[4-chloro-2-(6-methyl-pyridine-3-carbonyl)-phenyl]-benzenesulfonamide
CID 10387892

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide (CID 10094186) is 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is ZKVAOBRUMPEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-21(2,3)14-4-7-16(8-5-14)29(27,28)25-18-9-6-15(22)12-17(18)20(26)19-10-11-23-13-24-19/h4-13,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 429.93 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(pyrimidine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10094186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).