1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

C19H21F3N2O4S2 — CID 651080

IUPAC1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H21F3N2O4S2/c1-15-3-7-17(8-4-15)29(25,26)23-11-2-12-24(14-13-23)30(27,28)18-9-5-16(6-10-18)19(20,21)22/h3-10H,2,11-14H2,1H3
InChIKeyDXCJOXNOVCHPFL-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.10
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane

1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (PubChem CID 651080) has the molecular formula C19H21F3N2O4S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
PubChem CID651080
Molecular FormulaC19H21F3N2O4S2
Molecular Weight462.52 g/mol
Exact Mass462.09
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H21F3N2O4S2/c1-15-3-7-17(8-4-15)29(25,26)23-11-2-12-24(14-13-23)30(27,28)18-9-5-16(6-10-18)19(20,21)22/h3-10H,2,11-14H2,1H3
InChIKeyDXCJOXNOVCHPFL-UHFFFAOYSA-N
XLogP3.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 228118
1-Methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane
CID 2354155
(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006
(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
n,n',n''-tri-p-tosyldiethylenetriamine,disodium salt
CID 6100341
1,4-Bis{[2-(trifluoromethyl)phenyl]sulfonyl}piperazine
CID 1190452
1-((4-Tosylpiperazin-1-yl)sulfonyl)azepane
CID 2235188
1-(2-Bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544538
4-[1-(azepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 49862044
1-Methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 16239728
1,4-Bis(phenylsulfonyl)-1,4-diazepane
CID 227136
1,4-Bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 1076564

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane (CID 651080) is 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is DXCJOXNOVCHPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S2/c1-15-3-7-17(8-4-15)29(25,26)23-11-2-12-24(14-13-23)30(27,28)18-9-5-16(6-10-18)19(20,21)22/h3-10H,2,11-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane?
1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 462.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 651080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).