1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane

C13H14Cl2N2O4S4 — CID 5305450

IUPAC1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H14Cl2N2O4S4/c14-10-2-4-12(22-10)24(18,19)16-6-1-7-17(9-8-16)25(20,21)13-5-3-11(15)23-13/h2-5H,1,6-9H2
InChIKeyAGIBKQQCPAHAKU-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.20
Rot. Bonds4

About 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane

1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane (PubChem CID 5305450) has the molecular formula C13H14Cl2N2O4S4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane
PubChem CID5305450
Molecular FormulaC13H14Cl2N2O4S4
Molecular Weight461.44 g/mol
Exact Mass459.92
IUPAC Name1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H14Cl2N2O4S4/c14-10-2-4-12(22-10)24(18,19)16-6-1-7-17(9-8-16)25(20,21)13-5-3-11(15)23-13/h2-5H,1,6-9H2
InChIKeyAGIBKQQCPAHAKU-UHFFFAOYSA-N
XLogP3.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane (CID 5305450) is 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane is O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane?
The InChIKey is AGIBKQQCPAHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4S4/c14-10-2-4-12(22-10)24(18,19)16-6-1-7-17(9-8-16)25(20,21)13-5-3-11(15)23-13/h2-5H,1,6-9H2.
What are the key properties of 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane?
1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane has a molecular weight of 461.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(5-chlorothiophen-2-yl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 5305450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).