5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile

C10H13N3O2S2 — CID 106265076

IUPAC5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCNCC2)s1
InChIInChI=1S/C10H13N3O2S2/c11-8-9-2-3-10(16-9)17(14,15)13-6-1-4-12-5-7-13/h2-3,12H,1,4-7H2
InChIKeyCFPZKDGAIIBCDA-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.60
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile

5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile (PubChem CID 106265076) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
PubChem CID106265076
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCNCC2)s1
InChIInChI=1S/C10H13N3O2S2/c11-8-9-2-3-10(16-9)17(14,15)13-6-1-4-12-5-7-13/h2-3,12H,1,4-7H2
InChIKeyCFPZKDGAIIBCDA-UHFFFAOYSA-N
XLogP0.60
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166259
5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106266846
1-(5-tert-butylthiophen-2-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963456
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
CID 114166299
5-(4-ethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166176
1-(5-cyanothiophen-2-yl)sulfonylpiperidine-3-carbonitrile
CID 114166079
1-(5-cyanothiophen-2-yl)sulfonylpiperazine-2-carbonitrile
CID 106272927
5-[(2S)-2-methylpiperazin-1-yl]sulfonylthiophene-2-carbonitrile
CID 106273020
5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166766
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166105
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile (CID 106265076) is 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CCCNCC2)s1.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile?
The InChIKey is CFPZKDGAIIBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c11-8-9-2-3-10(16-9)17(14,15)13-6-1-4-12-5-7-13/h2-3,12H,1,4-7H2.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile?
5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile has a molecular weight of 271.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile is sourced from PubChem (CID 106265076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).