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

C18H21BrN2O4S2 — CID 26544538

IUPAC1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C18H21BrN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3
InChIKeyDPAUWQQSUJJMIN-UHFFFAOYSA-N
MW473.41 g/mol
LogP2.84
Rot. Bonds4

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

1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 26544538) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID26544538
Molecular FormulaC18H21BrN2O4S2
Molecular Weight473.41 g/mol
Exact Mass472.01
IUPAC Name1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C18H21BrN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3
InChIKeyDPAUWQQSUJJMIN-UHFFFAOYSA-N
XLogP2.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Toluene-4-sulfonyl)-4-(4-trifluoromethyl-benzenesulfonyl)-[1,4]diazepane
CID 651080
(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine
CID 46209723
1,4-Ditosyl-1,4-diazepane
CID 373718
1,4-Bis(2,4-dimethylbenzenesulfonyl)-1,4-diazepane
CID 994310
1-(2-Bromobenzenesulfonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 1435349
2-bromo-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 31837110
2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 44601985
6-Fluoro-6-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 177855891
1,4-Bis(4-bromobenzenesulfonyl)-1,4-diazepane
CID 1125125
1-(2-Fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097098
6,6-Difluoro-1,4-bis(toluene-4-sulfonyl)-[1,4]diazepane
CID 12008324
6-Fluoro-2-methyl-1,4-ditosyl-1,4-diazepane
CID 71119324

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 26544538) is 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3Br)CC2)cc1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is DPAUWQQSUJJMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 473.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 26544538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).