N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

C20H20BrN3O4S — CID 53132723

IUPACN-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)ccc1Br
InChIInChI=1S/C20H20BrN3O4S/c1-13-11-14(5-7-17(13)21)23-29(26,27)15-6-8-18-16(12-15)19(22-28-18)20(25)24-9-3-2-4-10-24/h5-8,11-12,23H,2-4,9-10H2,1H3
InChIKeyCZOLNRNKEUEQDW-UHFFFAOYSA-N
MW478.37 g/mol
LogP4.33
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide

N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 53132723) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
PubChem CID53132723
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)ccc1Br
InChIInChI=1S/C20H20BrN3O4S/c1-13-11-14(5-7-17(13)21)23-29(26,27)15-6-8-18-16(12-15)19(22-28-18)20(25)24-9-3-2-4-10-24/h5-8,11-12,23H,2-4,9-10H2,1H3
InChIKeyCZOLNRNKEUEQDW-UHFFFAOYSA-N
XLogP4.33
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132570
N-(2-chlorophenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132745
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
N-(5-chloro-2-methylphenyl)-3-(morpholine-4-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132773
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
CID 53132702
N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126387
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
4-bromo-3-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 39668245
N-(4-bromo-3-methylphenyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421746
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide (CID 53132723) is N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is Cc1cc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is CZOLNRNKEUEQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-13-11-14(5-7-17(13)21)23-29(26,27)15-6-8-18-16(12-15)19(22-28-18)20(25)24-9-3-2-4-10-24/h5-8,11-12,23H,2-4,9-10H2,1H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide?
N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 478.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 53132723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).