3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide

C17H18BrNO3S — CID 43916531

IUPAC3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-22-17-10-9-13(11-15(17)18)23(20,21)19-16-8-4-6-12-5-2-3-7-14(12)16/h2-3,5,7,9-11,16,19H,4,6,8H2,1H3
InChIKeyOTCAXVBJTLBINT-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.81
Rot. Bonds4

About 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide

3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide (PubChem CID 43916531) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
PubChem CID43916531
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-22-17-10-9-13(11-15(17)18)23(20,21)19-16-8-4-6-12-5-2-3-7-14(12)16/h2-3,5,7,9-11,16,19H,4,6,8H2,1H3
InChIKeyOTCAXVBJTLBINT-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 30325571
N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
CID 583390
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43896966
4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43876005
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
3,3-dimethyl-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-indole-5-sulfonamide
CID 20921810
2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777909
N-[5-[(3,4-dimethoxyphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetamide
CID 54530988
3-bromo-N-(2-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 62359246
N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 4650012
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide (CID 43916531) is 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The InChIKey is OTCAXVBJTLBINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-22-17-10-9-13(11-15(17)18)23(20,21)19-16-8-4-6-12-5-2-3-7-14(12)16/h2-3,5,7,9-11,16,19H,4,6,8H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide?
3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide has a molecular weight of 396.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 43916531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).