N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide

C23H31N3O4S2 — CID 42691438

IUPACN,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O4S2/c1-4-26(5-2)32(28,29)20-11-12-22(30-3)21(17-20)24-13-15-25(16-14-24)23(27)18-31-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16,18H2,1-3H3
InChIKeyJDTDPPWFOXAOAZ-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.17
Rot. Bonds9

About N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide

N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 42691438) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
PubChem CID42691438
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC NameN,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)CSc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O4S2/c1-4-26(5-2)32(28,29)20-11-12-22(30-3)21(17-20)24-13-15-25(16-14-24)23(27)18-31-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16,18H2,1-3H3
InChIKeyJDTDPPWFOXAOAZ-UHFFFAOYSA-N
XLogP3.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-phenylsulfanylacetamide
CID 2914927
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645560
N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088432
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 38748199
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849
3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide (CID 42691438) is N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)CSc3ccccc3)CC2)c1.
What is the InChIKey of N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is JDTDPPWFOXAOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-4-26(5-2)32(28,29)20-11-12-22(30-3)21(17-20)24-13-15-25(16-14-24)23(27)18-31-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16,18H2,1-3H3.
What are the key properties of N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide?
N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 477.65 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 42691438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).