1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane

C17H18Br2N2O4S2 — CID 1125125

IUPAC1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H18Br2N2O4S2/c18-14-2-6-16(7-3-14)26(22,23)20-10-1-11-21(13-12-20)27(24,25)17-8-4-15(19)5-9-17/h2-9H,1,10-13H2
InChIKeyPWRBLSDKRPFMKU-UHFFFAOYSA-N
MW538.28 g/mol
LogP3.30
Rot. Bonds4

About 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane

1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane (PubChem CID 1125125) has the molecular formula C17H18Br2N2O4S2 and a molecular weight of 538.28 g/mol. Its IUPAC name is 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane
PubChem CID1125125
Molecular FormulaC17H18Br2N2O4S2
Molecular Weight538.28 g/mol
Exact Mass535.91
IUPAC Name1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H18Br2N2O4S2/c18-14-2-6-16(7-3-14)26(22,23)20-10-1-11-21(13-12-20)27(24,25)17-8-4-15(19)5-9-17/h2-9H,1,10-13H2
InChIKeyPWRBLSDKRPFMKU-UHFFFAOYSA-N
XLogP3.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane (CID 1125125) is 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane is O=S(=O)(c1ccc(Br)cc1)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane?
The InChIKey is PWRBLSDKRPFMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O4S2/c18-14-2-6-16(7-3-14)26(22,23)20-10-1-11-21(13-12-20)27(24,25)17-8-4-15(19)5-9-17/h2-9H,1,10-13H2.
What are the key properties of 1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-bromophenyl)sulfonyl]-1,4-diazepane has a molecular weight of 538.28 g/mol, XLogP of 3.30, 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-bromophenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 1125125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).