N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide

C27H31N3O4S2 — CID 2897363

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C27H31N3O4S2/c1-21-8-10-22(11-9-21)30(36(32,33)24-14-12-23(35-3)13-15-24)20-27(31)29-18-16-28(17-19-29)25-6-4-5-7-26(25)34-2/h4-15H,16-20H2,1-3H3
InChIKeyIMRVEROMUADMMO-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.27
Rot. Bonds8

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 2897363) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID2897363
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C27H31N3O4S2/c1-21-8-10-22(11-9-21)30(36(32,33)24-14-12-23(35-3)13-15-24)20-27(31)29-18-16-28(17-19-29)25-6-4-5-7-26(25)34-2/h4-15H,16-20H2,1-3H3
InChIKeyIMRVEROMUADMMO-UHFFFAOYSA-N
XLogP4.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
N-(2-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21213825
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
N-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 51344252
N-(4-methylphenyl)-4-methylsulfanyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1106328
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 999977
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624
N-(4-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 51344860
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 2865524
N-(4-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1145292

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide (CID 2897363) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is IMRVEROMUADMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-21-8-10-22(11-9-21)30(36(32,33)24-14-12-23(35-3)13-15-24)20-27(31)29-18-16-28(17-19-29)25-6-4-5-7-26(25)34-2/h4-15H,16-20H2,1-3H3.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 525.70 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 2897363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).