1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane

C20H26N2O4S2 — CID 23852790

IUPAC1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-17-4-8-20(9-5-17)28(25,26)22-13-3-12-21(14-15-22)16-18-6-10-19(11-7-18)27(2,23)24/h4-11H,3,12-16H2,1-2H3
InChIKeyJJMAWAALWQVZTJ-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.30
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane

1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane (PubChem CID 23852790) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
PubChem CID23852790
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-17-4-8-20(9-5-17)28(25,26)22-13-3-12-21(14-15-22)16-18-6-10-19(11-7-18)27(2,23)24/h4-11H,3,12-16H2,1-2H3
InChIKeyJJMAWAALWQVZTJ-UHFFFAOYSA-N
XLogP2.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 3743915
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane (CID 23852790) is 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane?
The InChIKey is JJMAWAALWQVZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-17-4-8-20(9-5-17)28(25,26)22-13-3-12-21(14-15-22)16-18-6-10-19(11-7-18)27(2,23)24/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane?
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane has a molecular weight of 422.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 23852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).