2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide

C14H19BrFNO3S — CID 65122783

IUPAC2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(O)CCCCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO3S/c15-12-9-11(16)5-6-13(12)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyRTJPIHLLGRACAD-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.95
Rot. Bonds4

About 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide

2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide (PubChem CID 65122783) has the molecular formula C14H19BrFNO3S and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
PubChem CID65122783
Molecular FormulaC14H19BrFNO3S
Molecular Weight380.28 g/mol
Exact Mass379.03
IUPAC Name2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(O)CCCCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO3S/c15-12-9-11(16)5-6-13(12)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2
InChIKeyRTJPIHLLGRACAD-UHFFFAOYSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65110234
2-bromo-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62522204
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
2,4-dichloro-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103088575
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
4-amino-3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123279
2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65121246
4-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 107327238
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
2-amino-3-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123084
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide (CID 65122783) is 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide is O=S(=O)(NCC1(O)CCCCCC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
The InChIKey is RTJPIHLLGRACAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3S/c15-12-9-11(16)5-6-13(12)21(19,20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10H2.
What are the key properties of 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide has a molecular weight of 380.28 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide is sourced from PubChem (CID 65122783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).