N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C27H31N3O4S2 — CID 2974007

IUPACN-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31N3O4S2/c1-3-34-26-12-8-7-11-25(26)30(36(32,33)24-15-13-23(35-2)14-16-24)21-27(31)29-19-17-28(18-20-29)22-9-5-4-6-10-22/h4-16H,3,17-21H2,1-2H3
InChIKeyFQEXZLOYMJWQHX-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.35
Rot. Bonds9

About N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 2974007) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID2974007
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC NameN-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31N3O4S2/c1-3-34-26-12-8-7-11-25(26)30(36(32,33)24-15-13-23(35-2)14-16-24)21-27(31)29-19-17-28(18-20-29)22-9-5-4-6-10-22/h4-16H,3,17-21H2,1-2H3
InChIKeyFQEXZLOYMJWQHX-UHFFFAOYSA-N
XLogP4.35
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120540
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
CID 126412139
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519780
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
N-(2-ethylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 4115834
N-(2-ethoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21371946
N-cyclopentyl-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-methylacetamide
CID 38016000
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 51344223
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2232163
N-(2-ethoxyphenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]methanesulfonamide
CID 53286864
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2968964

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 2974007) is N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is FQEXZLOYMJWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-3-34-26-12-8-7-11-25(26)30(36(32,33)24-15-13-23(35-2)14-16-24)21-27(31)29-19-17-28(18-20-29)22-9-5-4-6-10-22/h4-16H,3,17-21H2,1-2H3.
What are the key properties of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 525.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2974007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).