3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide

C13H18F2N2O3S — CID 106119335

IUPAC3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2CCCC(O)C2)c1F
InChIInChI=1S/C13H18F2N2O3S/c14-10-4-5-11(12(15)13(10)16)21(19,20)17-7-8-2-1-3-9(18)6-8/h4-5,8-9,17-18H,1-3,6-7,16H2
InChIKeyBJCTVAKUFTVJOJ-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.38
Rot. Bonds4

About 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide

3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide (PubChem CID 106119335) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
PubChem CID106119335
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2CCCC(O)C2)c1F
InChIInChI=1S/C13H18F2N2O3S/c14-10-4-5-11(12(15)13(10)16)21(19,20)17-7-8-2-1-3-9(18)6-8/h4-5,8-9,17-18H,1-3,6-7,16H2
InChIKeyBJCTVAKUFTVJOJ-UHFFFAOYSA-N
XLogP1.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(cyclohexylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343158
3-amino-2,4-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416435
2-amino-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 104859262
3-amino-2,4-difluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107343819
5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119384
5-amino-3-bromo-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119387
5-chloro-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 103835873
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
5-amino-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119339
2-amino-5-bromo-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119313
N-(cyclobutylmethyl)-3-(ethylaminomethyl)-2,4-difluorobenzenesulfonamide
CID 106024720
3-amino-5-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119347

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide (CID 106119335) is 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide is Nc1c(F)ccc(S(=O)(=O)NCC2CCCC(O)C2)c1F.
What is the InChIKey of 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
The InChIKey is BJCTVAKUFTVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c14-10-4-5-11(12(15)13(10)16)21(19,20)17-7-8-2-1-3-9(18)6-8/h4-5,8-9,17-18H,1-3,6-7,16H2.
What are the key properties of 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide?
3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide has a molecular weight of 320.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106119335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).