1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane

C21H28N2O4S2 — CID 1076564

IUPAC1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-16-6-8-20(14-18(16)3)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)19(4)15-21/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyPVFTXYAAOYNZQD-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.01
Rot. Bonds4

About 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane (PubChem CID 1076564) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
PubChem CID1076564
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-16-6-8-20(14-18(16)3)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)19(4)15-21/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyPVFTXYAAOYNZQD-UHFFFAOYSA-N
XLogP3.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane (CID 1076564) is 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C.
What is the InChIKey of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is PVFTXYAAOYNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-6-8-20(14-18(16)3)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)19(4)15-21/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 436.60 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 1076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).