N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide

C13H16BrClFNO2S — CID 106135863

IUPACN-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Br)C1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16BrClFNO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(16)4-5-12(13)15/h4-5,7,9-10,17H,1-3,6,8H2
InChIKeyLAGLDSDKMUEMRK-UHFFFAOYSA-N
MW384.70 g/mol
LogP3.71
Rot. Bonds4

About N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide

N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 106135863) has the molecular formula C13H16BrClFNO2S and a molecular weight of 384.70 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID106135863
Molecular FormulaC13H16BrClFNO2S
Molecular Weight384.70 g/mol
Exact Mass382.98
IUPAC NameN-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Br)C1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H16BrClFNO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(16)4-5-12(13)15/h4-5,7,9-10,17H,1-3,6,8H2
InChIKeyLAGLDSDKMUEMRK-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
CID 106135987
2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
CID 114148306
5-amino-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119339
5-amino-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43370966
N-(2-bromo-2-cyclopropylethyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400692
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 103815251
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
CID 106136048
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66007400
N-(2-bromoprop-2-enyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400004

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide (CID 106135863) is N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide is O=S(=O)(NCC1CCCC(Br)C1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is LAGLDSDKMUEMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(16)4-5-12(13)15/h4-5,7,9-10,17H,1-3,6,8H2.
What are the key properties of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide has a molecular weight of 384.70 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106135863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).