4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide

C21H23N3O2S — CID 3856814

IUPAC4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C21H23N3O2S/c1-15-22-13-12-20(23-15)16-6-5-7-18(14-16)24-27(25,26)19-10-8-17(9-11-19)21(2,3)4/h5-14,24H,1-4H3
InChIKeyWTNXGXYSSSKMNM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.55
Rot. Bonds4

About 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 3856814) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID3856814
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C21H23N3O2S/c1-15-22-13-12-20(23-15)16-6-5-7-18(14-16)24-27(25,26)19-10-8-17(9-11-19)21(2,3)4/h5-14,24H,1-4H3
InChIKeyWTNXGXYSSSKMNM-UHFFFAOYSA-N
XLogP4.55
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2819593
2,5-dichloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 39000746
2-hydroxy-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 71886439
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
4-tert-butyl-N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CID 983376
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
4-(cyclopropylsulfamoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39028264
4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
CID 39028780
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18569043
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide (CID 3856814) is 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide is Cc1nccc(-c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is WTNXGXYSSSKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-22-13-12-20(23-15)16-6-5-7-18(14-16)24-27(25,26)19-10-8-17(9-11-19)21(2,3)4/h5-14,24H,1-4H3.
What are the key properties of 4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 4.55, 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-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3856814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).