N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide

C26H39N3O5S2 — CID 46088432

IUPACN,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1
InChIInChI=1S/C26H39N3O5S2/c1-9-28(10-2)35(30,31)23-11-12-25(34-8)24(17-23)27-13-15-29(16-14-27)36(32,33)26-21(6)19(4)18(3)20(5)22(26)7/h11-12,17H,9-10,13-16H2,1-8H3
InChIKeyNUHBSALAOVWXOP-UHFFFAOYSA-N
MW537.75 g/mol
LogP3.78
Rot. Bonds8

About N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide

N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide (PubChem CID 46088432) has the molecular formula C26H39N3O5S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
PubChem CID46088432
Molecular FormulaC26H39N3O5S2
Molecular Weight537.75 g/mol
Exact Mass537.23
IUPAC NameN,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1
InChIInChI=1S/C26H39N3O5S2/c1-9-28(10-2)35(30,31)23-11-12-25(34-8)24(17-23)27-13-15-29(16-14-27)36(32,33)26-21(6)19(4)18(3)20(5)22(26)7/h11-12,17H,9-10,13-16H2,1-8H3
InChIKeyNUHBSALAOVWXOP-UHFFFAOYSA-N
XLogP3.78
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088426
N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
CID 46088911
N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
CID 42691438
N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
CID 9186578
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645560
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 46088777

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide (CID 46088432) is N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1.
What is the InChIKey of N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is NUHBSALAOVWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S2/c1-9-28(10-2)35(30,31)23-11-12-25(34-8)24(17-23)27-13-15-29(16-14-27)36(32,33)26-21(6)19(4)18(3)20(5)22(26)7/h11-12,17H,9-10,13-16H2,1-8H3.
What are the key properties of N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide?
N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 537.75 g/mol, XLogP of 3.78, 8 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-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 46088432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).