4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide

C24H22ClF3N4O4S — CID 24955866

IUPAC4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C24H22ClF3N4O4S/c1-36-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-9-7-19(15-29-22)37(34,35)30-23(33)20-8-2-16(25)14-21(20)24(26,27)28/h2-9,14-15H,10-13H2,1H3,(H,30,33)
InChIKeyQRBYGKZAYDVXNS-UHFFFAOYSA-N
MW554.98 g/mol
LogP4.21
Rot. Bonds6

About 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide

4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide (PubChem CID 24955866) has the molecular formula C24H22ClF3N4O4S and a molecular weight of 554.98 g/mol. Its IUPAC name is 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
PubChem CID24955866
Molecular FormulaC24H22ClF3N4O4S
Molecular Weight554.98 g/mol
Exact Mass554.10
IUPAC Name4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C24H22ClF3N4O4S/c1-36-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-9-7-19(15-29-22)37(34,35)30-23(33)20-8-2-16(25)14-21(20)24(26,27)28/h2-9,14-15H,10-13H2,1H3,(H,30,33)
InChIKeyQRBYGKZAYDVXNS-UHFFFAOYSA-N
XLogP4.21
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.98
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide (CID 24955866) is 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide is COc1ccc(N2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The InChIKey is QRBYGKZAYDVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4S/c1-36-18-5-3-17(4-6-18)31-10-12-32(13-11-31)22-9-7-19(15-29-22)37(34,35)30-23(33)20-8-2-16(25)14-21(20)24(26,27)28/h2-9,14-15H,10-13H2,1H3,(H,30,33).
What are the key properties of 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide has a molecular weight of 554.98 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 24955866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).