4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C16H16BrN3O2S2 — CID 55703300

IUPAC4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H16BrN3O2S2/c17-15-6-7-16(23-15)24(21,22)20-9-1-8-19(10-11-20)14-4-2-13(12-18)3-5-14/h2-7H,1,8-11H2
InChIKeyZJKXXUSXTPEQLQ-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.28
Rot. Bonds3

About 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703300) has the molecular formula C16H16BrN3O2S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703300
Molecular FormulaC16H16BrN3O2S2
Molecular Weight426.36 g/mol
Exact Mass424.99
IUPAC Name4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C16H16BrN3O2S2/c17-15-6-7-16(23-15)24(21,22)20-9-1-8-19(10-11-20)14-4-2-13(12-18)3-5-14/h2-7H,1,8-11H2
InChIKeyZJKXXUSXTPEQLQ-UHFFFAOYSA-N
XLogP3.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133383652
1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
CID 3366921

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55703300) is 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ZJKXXUSXTPEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S2/c17-15-6-7-16(23-15)24(21,22)20-9-1-8-19(10-11-20)14-4-2-13(12-18)3-5-14/h2-7H,1,8-11H2.
What are the key properties of 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 426.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).