N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C28H30F3N3O5S — CID 43899650

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H30F3N3O5S/c1-38-25-12-11-24(18-26(25)39-2)40(36,37)34(23-10-6-9-22(17-23)28(29,30)31)20-27(35)33-15-13-32(14-16-33)19-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyLIDADFQKFUINCH-UHFFFAOYSA-N
MW577.63 g/mol
LogP4.26
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 43899650) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID43899650
Molecular FormulaC28H30F3N3O5S
Molecular Weight577.63 g/mol
Exact Mass577.19
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H30F3N3O5S/c1-38-25-12-11-24(18-26(25)39-2)40(36,37)34(23-10-6-9-22(17-23)28(29,30)31)20-27(35)33-15-13-32(14-16-33)19-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyLIDADFQKFUINCH-UHFFFAOYSA-N
XLogP4.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 43899804
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 51343487
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 1002172
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 30257511

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 43899650) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is LIDADFQKFUINCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-38-25-12-11-24(18-26(25)39-2)40(36,37)34(23-10-6-9-22(17-23)28(29,30)31)20-27(35)33-15-13-32(14-16-33)19-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 577.63 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43899650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).