4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C43H45F3N4O4S2 — CID 169270966

IUPAC4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)c(CC)c2)c1
InChIInChI=1S/C43H45F3N4O4S2/c1-3-31-27-34(33-9-8-10-37(28-33)54-4-2)13-14-35(31)30-49-22-24-50(25-23-49)36-17-15-32(16-18-36)42(51)48-56(52,53)39-19-20-41(40(29-39)43(44,45)46)47-21-26-55-38-11-6-5-7-12-38/h5-20,27-29,47H,3-4,21-26,30H2,1-2H3,(H,48,51)
InChIKeyKYRJWLZOVNKFAO-UHFFFAOYSA-N
MW802.99 g/mol
LogP8.98
Rot. Bonds15

About 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169270966) has the molecular formula C43H45F3N4O4S2 and a molecular weight of 802.99 g/mol. Its IUPAC name is 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169270966
Molecular FormulaC43H45F3N4O4S2
Molecular Weight802.99 g/mol
Exact Mass802.28
IUPAC Name4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)c(CC)c2)c1
InChIInChI=1S/C43H45F3N4O4S2/c1-3-31-27-34(33-9-8-10-37(28-33)54-4-2)13-14-35(31)30-49-22-24-50(25-23-49)36-17-15-32(16-18-36)42(51)48-56(52,53)39-19-20-41(40(29-39)43(44,45)46)47-21-26-55-38-11-6-5-7-12-38/h5-20,27-29,47H,3-4,21-26,30H2,1-2H3,(H,48,51)
InChIKeyKYRJWLZOVNKFAO-UHFFFAOYSA-N
XLogP8.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169270966) is 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)c(CC)c2)c1.
What is the InChIKey of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is KYRJWLZOVNKFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N4O4S2/c1-3-31-27-34(33-9-8-10-37(28-33)54-4-2)13-14-35(31)30-49-22-24-50(25-23-49)36-17-15-32(16-18-36)42(51)48-56(52,53)39-19-20-41(40(29-39)43(44,45)46)47-21-26-55-38-11-6-5-7-12-38/h5-20,27-29,47H,3-4,21-26,30H2,1-2H3,(H,48,51).
What are the key properties of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 802.99 g/mol, XLogP of 8.98, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169270966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).