1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C20H26N2O4S2 — CID 18097099

IUPAC1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-16-5-8-19(9-6-16)27(23,24)21-11-4-12-22(14-13-21)28(25,26)20-10-7-17(2)15-18(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyBMUZWUXTDADAGF-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.70
Rot. Bonds4

About 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 18097099) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID18097099
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-16-5-8-19(9-6-16)27(23,24)21-11-4-12-22(14-13-21)28(25,26)20-10-7-17(2)15-18(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyBMUZWUXTDADAGF-UHFFFAOYSA-N
XLogP2.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 18097099) is 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is BMUZWUXTDADAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-16-5-8-19(9-6-16)27(23,24)21-11-4-12-22(14-13-21)28(25,26)20-10-7-17(2)15-18(20)3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 422.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 18097099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).