N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide

C13H19BrN2O2S — CID 97168887

IUPACN-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide
SMILESN[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C13H19BrN2O2S/c14-9-10-4-3-5-11(8-10)19(17,18)16-13-7-2-1-6-12(13)15/h3-5,8,12-13,16H,1-2,6-7,9,15H2/t12-,13-/m0/s1
InChIKeyAAQYWNLVHCYQEF-STQMWFEESA-N
MW347.28 g/mol
LogP2.13
Rot. Bonds4

About N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide

N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide (PubChem CID 97168887) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide
PubChem CID97168887
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide
SMILESN[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C13H19BrN2O2S/c14-9-10-4-3-5-11(8-10)19(17,18)16-13-7-2-1-6-12(13)15/h3-5,8,12-13,16H,1-2,6-7,9,15H2/t12-,13-/m0/s1
InChIKeyAAQYWNLVHCYQEF-STQMWFEESA-N
XLogP2.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-aminocyclohexyl)benzene-1,3-disulfonamide
CID 61037249
N-(2-aminocycloheptyl)-3-methoxybenzenesulfonamide
CID 81259849
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-(2-aminocycloheptyl)-3,4-difluorobenzenesulfonamide
CID 63258756
N-(2-aminocyclopentyl)-3,4-dichlorobenzenesulfonamide
CID 63252169
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
N-[(1R,2R)-2-aminocyclohexyl]-4-[[4-[[(1S,2S)-2-aminocyclohexyl]sulfamoyl]phenyl]disulfanyl]benzenesulfonamide
CID 58915457
N-[(1R,2R)-2-aminocyclohexyl]-2,6-dichlorobenzenesulfonamide
CID 93453493
N-(2-aminocyclopentyl)pyridine-3-sulfonamide
CID 63252124
N-(2-aminocyclopentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 63251986
2-[3-[[(1R,2R)-2-fluorocyclohexyl]sulfamoyl]phenyl]acetic acid
CID 146137516
N-(2-aminocyclopentyl)-4-propylbenzenesulfonamide
CID 63251903

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide (CID 97168887) is N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide is N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccc(CBr)c1.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide?
The InChIKey is AAQYWNLVHCYQEF-STQMWFEESA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-9-10-4-3-5-11(8-10)19(17,18)16-13-7-2-1-6-12(13)15/h3-5,8,12-13,16H,1-2,6-7,9,15H2/t12-,13-/m0/s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide?
N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]-3-(bromomethyl)benzenesulfonamide is sourced from PubChem (CID 97168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).