3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide

C13H17BrN2O2S — CID 43745614

IUPAC3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CC=CCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c14-12-8-11(19(15,17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H2,15,17,18)
InChIKeyCYYIRUOWTFKBSF-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.86
Rot. Bonds4

About 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide

3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide (PubChem CID 43745614) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
PubChem CID43745614
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC2CC=CCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c14-12-8-11(19(15,17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H2,15,17,18)
InChIKeyCYYIRUOWTFKBSF-UHFFFAOYSA-N
XLogP2.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
CID 129365495
4-chloro-3-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
CID 43745770
3-bromo-4-(piperidin-3-ylmethylamino)benzenesulfonamide
CID 80554293
2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
CID 104815007
2,6-dibromo-N-(cyclohex-3-en-1-ylmethyl)aniline
CID 107597677
4-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 82907537
N-(2-bromo-4-sulfamoylphenyl)cyclopropanecarboxamide
CID 43134105
3-bromo-4-(cyclopentylsulfonylamino)benzenesulfonamide
CID 114447917
3-(cyclohexylmethylamino)-4-methylbenzenesulfonamide
CID 43744206
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
CID 65470058
3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
CID 43728029

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide (CID 43745614) is 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC2CC=CCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide?
The InChIKey is CYYIRUOWTFKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-12-8-11(19(15,17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H2,15,17,18).
What are the key properties of 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide?
3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide has a molecular weight of 345.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 43745614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).