N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide

C15H22FNO3S — CID 79178549

IUPACN-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCCC1)S(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C15H22FNO3S/c1-17(13-6-4-2-3-5-7-13)21(19,20)15-9-8-12(11-18)10-14(15)16/h8-10,13,18H,2-7,11H2,1H3
InChIKeyYPTSGUNQOOCJAO-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.66
Rot. Bonds4

About N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide

N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide (PubChem CID 79178549) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
PubChem CID79178549
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC NameN-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCCC1)S(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C15H22FNO3S/c1-17(13-6-4-2-3-5-7-13)21(19,20)15-9-8-12(11-18)10-14(15)16/h8-10,13,18H,2-7,11H2,1H3
InChIKeyYPTSGUNQOOCJAO-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide (CID 79178549) is N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide is CN(C1CCCCCC1)S(=O)(=O)c1ccc(CO)cc1F.
What is the InChIKey of N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The InChIKey is YPTSGUNQOOCJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-17(13-6-4-2-3-5-7-13)21(19,20)15-9-8-12(11-18)10-14(15)16/h8-10,13,18H,2-7,11H2,1H3.
What are the key properties of N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79178549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).