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

C13H18F2N2O3S — CID 106119438

IUPAC5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1cc(F)c(F)c(S(=O)(=O)NCC2CCC(O)CC2)c1
InChIInChI=1S/C13H18F2N2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-1-3-10(18)4-2-8/h5-6,8,10,17-18H,1-4,7,16H2
InChIKeyYBLJNOZGFDPMME-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.38
Rot. Bonds4

About 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide

5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide (PubChem CID 106119438) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
PubChem CID106119438
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
SMILESNc1cc(F)c(F)c(S(=O)(=O)NCC2CCC(O)CC2)c1
InChIInChI=1S/C13H18F2N2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-1-3-10(18)4-2-8/h5-6,8,10,17-18H,1-4,7,16H2
InChIKeyYBLJNOZGFDPMME-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

5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
5-amino-3-bromo-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119387
5-amino-3-chloro-N-(cyclopentylmethyl)-2-fluorobenzenesulfonamide
CID 43370937
5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119384
5-amino-N-(2-cyclopentyloxyethyl)-2,3-difluorobenzenesulfonamide
CID 65022454
5-amino-2,3-difluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79080372
5-amino-2-fluoro-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 80645574
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
2-amino-5-bromo-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119401
2,6-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126597
2,4-dibromo-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126545
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide (CID 106119438) is 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide is Nc1cc(F)c(F)c(S(=O)(=O)NCC2CCC(O)CC2)c1.
What is the InChIKey of 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide?
The InChIKey is YBLJNOZGFDPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c14-11-5-9(16)6-12(13(11)15)21(19,20)17-7-8-1-3-10(18)4-2-8/h5-6,8,10,17-18H,1-4,7,16H2.
What are the key properties of 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide?
5-amino-2,3-difluoro-N-[(4-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 5-amino-2,3-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106119438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).