N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C23H22ClF3N4O3S — CID 86764874

IUPACN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3Cl)CC2)c1
InChIInChI=1S/C23H22ClF3N4O3S/c1-34-19-4-2-3-18(14-19)30-9-11-31(12-10-30)22-21(24)13-17(15-28-22)29-35(32,33)20-7-5-16(6-8-20)23(25,26)27/h2-8,13-15,29H,9-12H2,1H3
InChIKeyFGUGGFSQFCCLNY-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.89
Rot. Bonds6

About N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 86764874) has the molecular formula C23H22ClF3N4O3S and a molecular weight of 526.97 g/mol. Its IUPAC name is N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID86764874
Molecular FormulaC23H22ClF3N4O3S
Molecular Weight526.97 g/mol
Exact Mass526.11
IUPAC NameN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3Cl)CC2)c1
InChIInChI=1S/C23H22ClF3N4O3S/c1-34-19-4-2-3-18(14-19)30-9-11-31(12-10-30)22-21(24)13-17(15-28-22)29-35(32,33)20-7-5-16(6-8-20)23(25,26)27/h2-8,13-15,29H,9-12H2,1H3
InChIKeyFGUGGFSQFCCLNY-UHFFFAOYSA-N
XLogP4.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 86764874) is N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3Cl)CC2)c1.
What is the InChIKey of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FGUGGFSQFCCLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O3S/c1-34-19-4-2-3-18(14-19)30-9-11-31(12-10-30)22-21(24)13-17(15-28-22)29-35(32,33)20-7-5-16(6-8-20)23(25,26)27/h2-8,13-15,29H,9-12H2,1H3.
What are the key properties of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 526.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 86764874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).