N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

C28H32FN3O5S — CID 124537996

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C28H32FN3O5S/c1-36-26-13-12-23(20-27(26)37-2)38(34,35)32(15-14-22-8-4-3-5-9-22)21-28(33)31-18-16-30(17-19-31)25-11-7-6-10-24(25)29/h3-13,20H,14-19,21H2,1-2H3
InChIKeyGAFRFCDQYPJFIX-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.43
Rot. Bonds10

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 124537996) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
PubChem CID124537996
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C28H32FN3O5S/c1-36-26-13-12-23(20-27(26)37-2)38(34,35)32(15-14-22-8-4-3-5-9-22)21-28(33)31-18-16-30(17-19-31)25-11-7-6-10-24(25)29/h3-13,20H,14-19,21H2,1-2H3
InChIKeyGAFRFCDQYPJFIX-UHFFFAOYSA-N
XLogP3.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
3,4-dimethoxy-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 133179743
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021969
N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126395875
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126394267
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
1-[2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014237
N-(2,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544285
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[methyl(3-phenylpropyl)amino]ethanone
CID 60509956

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (CID 124537996) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is GAFRFCDQYPJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-36-26-13-12-23(20-27(26)37-2)38(34,35)32(15-14-22-8-4-3-5-9-22)21-28(33)31-18-16-30(17-19-31)25-11-7-6-10-24(25)29/h3-13,20H,14-19,21H2,1-2H3.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 541.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 124537996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).