3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide

C13H18BrNO3S — CID 71648171

IUPAC3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide
SMILESCNS(=O)(=O)C1CCOCC1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-15-19(16,17)13-6-7-18-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyKCCLABWPFALDIG-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.95
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide

3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide (PubChem CID 71648171) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide
PubChem CID71648171
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide
SMILESCNS(=O)(=O)C1CCOCC1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-15-19(16,17)13-6-7-18-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyKCCLABWPFALDIG-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168004
(3R,4R)-3-[(4-methoxyphenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168008
(3R,4S)-3-[(3,4-dichlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97167993
(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168013
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167860
(3R,4R)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167857
(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
CID 97168021
(3R,4S)-N-ethyl-3-[(4-methylphenyl)methyl]oxane-4-sulfonamide
CID 97177651
3-[(2-fluorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 71648184
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyloxane-4-sulfonamide
CID 97166603
(3S,4S)-3-[(4-chlorophenyl)methyl]-N-cyclopropyloxane-4-sulfonamide
CID 97166602
3-[(4-bromophenyl)methyl]oxane-4-thiol
CID 71650221

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide?
The IUPAC name of 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide (CID 71648171) is 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide is CNS(=O)(=O)C1CCOCC1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide?
The InChIKey is KCCLABWPFALDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-15-19(16,17)13-6-7-18-9-11(13)8-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide?
3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide has a molecular weight of 348.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide is sourced from PubChem (CID 71648171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).