1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane

C21H26Br2N2O4S2 — CID 21210286

IUPAC1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)c(C)cc1Br
InChIInChI=1S/C21H26Br2N2O4S2/c1-14-12-20(16(3)10-18(14)22)30(26,27)24-6-5-7-25(9-8-24)31(28,29)21-13-15(2)19(23)11-17(21)4/h10-13H,5-9H2,1-4H3
InChIKeyPEJRRKVXONTRPU-UHFFFAOYSA-N
MW594.39 g/mol
LogP4.53
Rot. Bonds4

About 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane (PubChem CID 21210286) has the molecular formula C21H26Br2N2O4S2 and a molecular weight of 594.39 g/mol. Its IUPAC name is 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
PubChem CID21210286
Molecular FormulaC21H26Br2N2O4S2
Molecular Weight594.39 g/mol
Exact Mass591.97
IUPAC Name1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)c(C)cc1Br
InChIInChI=1S/C21H26Br2N2O4S2/c1-14-12-20(16(3)10-18(14)22)30(26,27)24-6-5-7-25(9-8-24)31(28,29)21-13-15(2)19(23)11-17(21)4/h10-13H,5-9H2,1-4H3
InChIKeyPEJRRKVXONTRPU-UHFFFAOYSA-N
XLogP4.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-bis[(4-bromo-2,5-dimethylphenyl)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-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
CID 39845585
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 2137807
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
1-(2,4-dibromo-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 50876773
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(2-bromo-4,5-dimethylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669810

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane (CID 21210286) is 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane is Cc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(C)c(Br)cc3C)CC2)c(C)cc1Br.
What is the InChIKey of 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is PEJRRKVXONTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2N2O4S2/c1-14-12-20(16(3)10-18(14)22)30(26,27)24-6-5-7-25(9-8-24)31(28,29)21-13-15(2)19(23)11-17(21)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 594.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-bromo-2,5-dimethylphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 21210286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).