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

C12H16BrNO2S2 — CID 80613183

IUPAC4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCS1)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2S2/c13-10-4-6-12(7-5-10)18(15,16)14-9-11-3-1-2-8-17-11/h4-7,11,14H,1-3,8-9H2
InChIKeyPBGOUMYDAQWSHN-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.01
Rot. Bonds4

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

4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide (PubChem CID 80613183) has the molecular formula C12H16BrNO2S2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
PubChem CID80613183
Molecular FormulaC12H16BrNO2S2
Molecular Weight350.30 g/mol
Exact Mass348.98
IUPAC Name4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCS1)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2S2/c13-10-4-6-12(7-5-10)18(15,16)14-9-11-3-1-2-8-17-11/h4-7,11,14H,1-3,8-9H2
InChIKeyPBGOUMYDAQWSHN-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(propylamino)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 80609830
4-(2-aminoethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80586512
4-(1-hydroxyethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80585886
N-propyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80609269
2-amino-N-(thian-2-ylmethyl)pyrimidine-5-sulfonamide
CID 80613102
N-(thian-2-ylmethyl)-2,3-dihydro-1H-indole-6-sulfonamide
CID 80600536
3-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072115
2-hydrazinyl-N-(thian-2-ylmethyl)pyridine-4-sulfonamide
CID 80601215
3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 114379946
5-bromo-2-hydrazinyl-N-(thian-2-ylmethyl)pyridine-3-sulfonamide
CID 80599938
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
4-amino-3-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81438293

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide (CID 80613183) is 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCCS1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide?
The InChIKey is PBGOUMYDAQWSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S2/c13-10-4-6-12(7-5-10)18(15,16)14-9-11-3-1-2-8-17-11/h4-7,11,14H,1-3,8-9H2.
What are the key properties of 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide?
4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide has a molecular weight of 350.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(thian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80613183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).