N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide

C23H30FN3O4S2 — CID 1168477

IUPACN-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O4S2/c1-25(19-7-3-2-4-8-19)32(28,29)20-11-13-21(14-12-20)33(30,31)27-17-15-26(16-18-27)23-10-6-5-9-22(23)24/h5-6,9-14,19H,2-4,7-8,15-18H2,1H3
InChIKeyQXNDPDOXPOCEHQ-UHFFFAOYSA-N
MW495.64 g/mol
LogP3.29
Rot. Bonds6

About N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide

N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide (PubChem CID 1168477) has the molecular formula C23H30FN3O4S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide
PubChem CID1168477
Molecular FormulaC23H30FN3O4S2
Molecular Weight495.64 g/mol
Exact Mass495.17
IUPAC NameN-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H30FN3O4S2/c1-25(19-7-3-2-4-8-19)32(28,29)20-11-13-21(14-12-20)33(30,31)27-17-15-26(16-18-27)23-10-6-5-9-22(23)24/h5-6,9-14,19H,2-4,7-8,15-18H2,1H3
InChIKeyQXNDPDOXPOCEHQ-UHFFFAOYSA-N
XLogP3.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide (CID 1168477) is N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The InChIKey is QXNDPDOXPOCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S2/c1-25(19-7-3-2-4-8-19)32(28,29)20-11-13-21(14-12-20)33(30,31)27-17-15-26(16-18-27)23-10-6-5-9-22(23)24/h5-6,9-14,19H,2-4,7-8,15-18H2,1H3.
What are the key properties of N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide has a molecular weight of 495.64 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 1168477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).