N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide

C13H16ClF2NO2S — CID 106136198

IUPACN-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Cl)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO2S/c14-10-3-1-9(2-4-10)8-17-20(18,19)11-5-6-12(15)13(16)7-11/h5-7,9-10,17H,1-4,8H2
InChIKeyKHTMSDHPKSWDLY-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.04
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide

N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide (PubChem CID 106136198) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
PubChem CID106136198
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(Cl)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO2S/c14-10-3-1-9(2-4-10)8-17-20(18,19)11-5-6-12(15)13(16)7-11/h5-7,9-10,17H,1-4,8H2
InChIKeyKHTMSDHPKSWDLY-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.04
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-[(4-chlorocyclohexyl)methyl]-3-fluorobenzenesulfonamide
CID 114148380
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270285
3,4-difluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005031
N-[(4-chlorocyclohexyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 106136241
3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91814129
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
N-[(3-chlorocyclopentyl)methyl]-3-fluorobenzenesulfonamide
CID 106135235
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
N-(cyclobutylmethyl)-3-[(cyclopropylamino)methyl]-4-fluorobenzenesulfonamide
CID 106024971
3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887439
3,5-dichloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 2799391

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide (CID 106136198) is N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NCC1CCC(Cl)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is KHTMSDHPKSWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c14-10-3-1-9(2-4-10)8-17-20(18,19)11-5-6-12(15)13(16)7-11/h5-7,9-10,17H,1-4,8H2.
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide?
N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 323.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106136198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).