N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine

C16H15BrN2O3S — CID 25346032

IUPACN-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(C)c(Br)c3)nc2c1
InChIInChI=1S/C16H15BrN2O3S/c1-3-23(20,21)12-6-7-15-14(9-12)19-16(22-15)18-11-5-4-10(2)13(17)8-11/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyUQKQRTVCOQAPGA-UHFFFAOYSA-N
MW395.28 g/mol
LogP4.44
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine

N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine (PubChem CID 25346032) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine
PubChem CID25346032
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC NameN-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(C)c(Br)c3)nc2c1
InChIInChI=1S/C16H15BrN2O3S/c1-3-23(20,21)12-6-7-15-14(9-12)19-16(22-15)18-11-5-4-10(2)13(17)8-11/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyUQKQRTVCOQAPGA-UHFFFAOYSA-N
XLogP4.44
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-4-methylphenyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-amine
CID 25349583
N-(4-ethoxyphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine
CID 2387945
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
CID 57328464
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
2-[(E)-2-(4-bromophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9446993
N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890068
N-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]ethanamine
CID 116853402
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-ethylsulfonyl-1,3-benzoxazole
CID 9447030

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine (CID 25346032) is N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine is CCS(=O)(=O)c1ccc2oc(Nc3ccc(C)c(Br)c3)nc2c1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
The InChIKey is UQKQRTVCOQAPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-3-23(20,21)12-6-7-15-14(9-12)19-16(22-15)18-11-5-4-10(2)13(17)8-11/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine?
N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine has a molecular weight of 395.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-5-ethylsulfonyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 25346032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).