1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C20H26N2O6S2 — CID 26544552

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C20H26N2O6S2/c1-16-5-7-17(8-6-16)29(23,24)21-11-4-12-22(14-13-21)30(25,26)18-9-10-19(27-2)20(15-18)28-3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyPJQLQBMTCPLKCC-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.10
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 26544552) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID26544552
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C20H26N2O6S2/c1-16-5-7-17(8-6-16)29(23,24)21-11-4-12-22(14-13-21)30(25,26)18-9-10-19(27-2)20(15-18)28-3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyPJQLQBMTCPLKCC-UHFFFAOYSA-N
XLogP2.10
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 1088778
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N,4-dimethylbenzenesulfonamide
CID 5178498
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 26544552) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is PJQLQBMTCPLKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-16-5-7-17(8-6-16)29(23,24)21-11-4-12-22(14-13-21)30(25,26)18-9-10-19(27-2)20(15-18)28-3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 454.57 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 26544552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).