5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide

C13H18BrNO3S2 — CID 115625397

IUPAC5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC1CCSCC1
InChIInChI=1S/C13H18BrNO3S2/c1-18-12-3-2-11(14)8-13(12)20(16,17)15-9-10-4-6-19-7-5-10/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyFEWGIIXBWLOTIB-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.88
Rot. Bonds5

About 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide

5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide (PubChem CID 115625397) has the molecular formula C13H18BrNO3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
PubChem CID115625397
Molecular FormulaC13H18BrNO3S2
Molecular Weight380.33 g/mol
Exact Mass378.99
IUPAC Name5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC1CCSCC1
InChIInChI=1S/C13H18BrNO3S2/c1-18-12-3-2-11(14)8-13(12)20(16,17)15-9-10-4-6-19-7-5-10/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyFEWGIIXBWLOTIB-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64913301
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191
5-bromo-2-methyl-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 115690359
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
methyl 4-methoxy-3-[[1-(thian-4-yl)piperidin-4-yl]methylsulfamoyl]benzoate
CID 91814290
N-(cyclohexylmethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 142023630
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzenesulfonamide
CID 100566408
5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25040467

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide (CID 115625397) is 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCC1CCSCC1.
What is the InChIKey of 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide?
The InChIKey is FEWGIIXBWLOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S2/c1-18-12-3-2-11(14)8-13(12)20(16,17)15-9-10-4-6-19-7-5-10/h2-3,8,10,15H,4-7,9H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide?
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide has a molecular weight of 380.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).