N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide

C13H17Cl2FN2O2S — CID 103088835

IUPACN-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESNC1(CNS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCCCC1
InChIInChI=1S/C13H17Cl2FN2O2S/c14-9-4-5-10(11(15)12(9)16)21(19,20)18-8-13(17)6-2-1-3-7-13/h4-5,18H,1-3,6-8,17H2
InChIKeyIGSACYSDTPMROO-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.07
Rot. Bonds4

About N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide

N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103088835) has the molecular formula C13H17Cl2FN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103088835
Molecular FormulaC13H17Cl2FN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESNC1(CNS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCCCC1
InChIInChI=1S/C13H17Cl2FN2O2S/c14-9-4-5-10(11(15)12(9)16)21(19,20)18-8-13(17)6-2-1-3-7-13/h4-5,18H,1-3,6-8,17H2
InChIKeyIGSACYSDTPMROO-UHFFFAOYSA-N
XLogP3.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103088575
N-[(1-aminocyclobutyl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 113411801
N-[(1-aminocyclohexyl)methyl]-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119958821
N-[(1-aminocyclohexyl)methyl]-2,4-difluorobenzenesulfonamide;hydrochloride
CID 119958843
N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
CID 80697074
N-[(1-aminocyclohexyl)methyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 119958872
N-[(1-aminocycloheptyl)methyl]-5-chlorothiophene-2-sulfonamide;hydrochloride
CID 119998693
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709
N-[(1-aminocycloheptyl)methyl]-2-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119998528
N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide
CID 113411813
N-[(1-aminocyclohexyl)methyl]-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119958873
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103088835) is N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is NC1(CNS(=O)(=O)c2ccc(Cl)c(F)c2Cl)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is IGSACYSDTPMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2O2S/c14-9-4-5-10(11(15)12(9)16)21(19,20)18-8-13(17)6-2-1-3-7-13/h4-5,18H,1-3,6-8,17H2.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide?
N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 355.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103088835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).