4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

C19H17ClN4O2S2 — CID 2796117

IUPAC4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C19H17ClN4O2S2/c20-15-4-7-17-18(12-15)27-19(22-17)23-8-1-9-24(11-10-23)28(25,26)16-5-2-14(13-21)3-6-16/h2-7,12H,1,8-11H2
InChIKeySFEQRUIPODFBDL-UHFFFAOYSA-N
MW432.96 g/mol
LogP3.72
Rot. Bonds3

About 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (PubChem CID 2796117) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
PubChem CID2796117
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C19H17ClN4O2S2/c20-15-4-7-17-18(12-15)27-19(22-17)23-8-1-9-24(11-10-23)28(25,26)16-5-2-14(13-21)3-6-16/h2-7,12H,1,8-11H2
InChIKeySFEQRUIPODFBDL-UHFFFAOYSA-N
XLogP3.72
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (CID 2796117) is 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The InChIKey is SFEQRUIPODFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c20-15-4-7-17-18(12-15)27-19(22-17)23-8-1-9-24(11-10-23)28(25,26)16-5-2-14(13-21)3-6-16/h2-7,12H,1,8-11H2.
What are the key properties of 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile has a molecular weight of 432.96 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 2796117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).