2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide

C17H20BrNO2S — CID 90068343

IUPAC2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO2S/c1-12-8-9-16(15(18)10-12)22(20,21)19-14-7-5-6-13(11-14)17(2,3)4/h5-11,19H,1-4H3
InChIKeySJBHPXUATCECOG-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.86
Rot. Bonds3

About 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide

2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide (PubChem CID 90068343) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
PubChem CID90068343
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO2S/c1-12-8-9-16(15(18)10-12)22(20,21)19-14-7-5-6-13(11-14)17(2,3)4/h5-11,19H,1-4H3
InChIKeySJBHPXUATCECOG-UHFFFAOYSA-N
XLogP4.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-(3-methylphenyl)benzenesulfonamide
CID 47257416
4-amino-2-bromo-N-(3-methylphenyl)benzenesulfonamide
CID 43255899
2-bromo-N-(4-bromo-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 65436218
N-(4-aminophenyl)-2-bromo-4-methylbenzenesulfonamide
CID 43602585
2-bromo-4-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 60824838
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 103878560
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
N-(4-amino-3-methoxyphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 43605023
2-bromo-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 47257466
2-bromo-4-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 35507846
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide (CID 90068343) is 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(C)(C)C)c2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is SJBHPXUATCECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-12-8-9-16(15(18)10-12)22(20,21)19-14-7-5-6-13(11-14)17(2,3)4/h5-11,19H,1-4H3.
What are the key properties of 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide?
2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 382.32 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 90068343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).