4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide

C17H21BrN2O5S2 — CID 42998830

IUPAC4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H21BrN2O5S2/c1-12-10-16(8-9-17(12)18)27(23,24)20-14-4-6-15(7-5-14)26(21,22)19-13(2)11-25-3/h4-10,13,19-20H,11H2,1-3H3
InChIKeyJCWBRCJWAQXJSW-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.87
Rot. Bonds8

About 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide

4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide (PubChem CID 42998830) has the molecular formula C17H21BrN2O5S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide
PubChem CID42998830
Molecular FormulaC17H21BrN2O5S2
Molecular Weight477.40 g/mol
Exact Mass476.01
IUPAC Name4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H21BrN2O5S2/c1-12-10-16(8-9-17(12)18)27(23,24)20-14-4-6-15(7-5-14)26(21,22)19-13(2)11-25-3/h4-10,13,19-20H,11H2,1-3H3
InChIKeyJCWBRCJWAQXJSW-UHFFFAOYSA-N
XLogP2.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]thiophene-2-sulfonamide
CID 42998818
4-ethoxy-N-[(2S)-1-methoxypropan-2-yl]-3-methylbenzenesulfonamide
CID 37478664
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
4-bromo-3-methyl-N-[4-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 24650335
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
N-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 51170060
4-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 51183649
4-tert-butyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 42913111
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
[(4R)-4-[(4-bromo-3-methylphenyl)sulfonylamino]pentyl]-diethylazanium
CID 8716847

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide (CID 42998830) is 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide is COCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is JCWBRCJWAQXJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5S2/c1-12-10-16(8-9-17(12)18)27(23,24)20-14-4-6-15(7-5-14)26(21,22)19-13(2)11-25-3/h4-10,13,19-20H,11H2,1-3H3.
What are the key properties of 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide?
4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 477.40 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 42998830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).