2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride

C26H30ClF4NO4S2 — CID 163804791

IUPAC2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESCC1(c2ccc(CC3CCN(S(=O)(=O)c4c(F)c(F)c(S(=O)(=O)Cl)c(F)c4F)CC3)cc2)CCCCCC1
InChIInChI=1S/C26H30ClF4NO4S2/c1-26(12-4-2-3-5-13-26)19-8-6-17(7-9-19)16-18-10-14-32(15-11-18)38(35,36)25-22(30)20(28)24(37(27,33)34)21(29)23(25)31/h6-9,18H,2-5,10-16H2,1H3
InChIKeyNICNPDUCVPKXIN-UHFFFAOYSA-N
MW596.11 g/mol
LogP6.43
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride

2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride (PubChem CID 163804791) has the molecular formula C26H30ClF4NO4S2 and a molecular weight of 596.11 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride
PubChem CID163804791
Molecular FormulaC26H30ClF4NO4S2
Molecular Weight596.11 g/mol
Exact Mass595.12
IUPAC Name2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESCC1(c2ccc(CC3CCN(S(=O)(=O)c4c(F)c(F)c(S(=O)(=O)Cl)c(F)c4F)CC3)cc2)CCCCCC1
InChIInChI=1S/C26H30ClF4NO4S2/c1-26(12-4-2-3-5-13-26)19-8-6-17(7-9-19)16-18-10-14-32(15-11-18)38(35,36)25-22(30)20(28)24(37(27,33)34)21(29)23(25)31/h6-9,18H,2-5,10-16H2,1H3
InChIKeyNICNPDUCVPKXIN-UHFFFAOYSA-N
XLogP6.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.11
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride (CID 163804791) is 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride is CC1(c2ccc(CC3CCN(S(=O)(=O)c4c(F)c(F)c(S(=O)(=O)Cl)c(F)c4F)CC3)cc2)CCCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride?
The InChIKey is NICNPDUCVPKXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF4NO4S2/c1-26(12-4-2-3-5-13-26)19-8-6-17(7-9-19)16-18-10-14-32(15-11-18)38(35,36)25-22(30)20(28)24(37(27,33)34)21(29)23(25)31/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride?
2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride has a molecular weight of 596.11 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-[[4-(1-methylcycloheptyl)phenyl]methyl]piperidin-1-yl]sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 163804791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).