4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane

C9H11ClN2O4S3 — CID 80742515

IUPAC4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCSCC2)sc1Cl
InChIInChI=1S/C9H11ClN2O4S3/c10-9-7(12(13)14)6-8(18-9)19(15,16)11-2-1-4-17-5-3-11/h6H,1-5H2
InChIKeyNLMHPPITIOHQJO-UHFFFAOYSA-N
MW342.85 g/mol
LogP2.44
Rot. Bonds3

About 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane

4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane (PubChem CID 80742515) has the molecular formula C9H11ClN2O4S3 and a molecular weight of 342.85 g/mol. Its IUPAC name is 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
PubChem CID80742515
Molecular FormulaC9H11ClN2O4S3
Molecular Weight342.85 g/mol
Exact Mass341.96
IUPAC Name4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCSCC2)sc1Cl
InChIInChI=1S/C9H11ClN2O4S3/c10-9-7(12(13)14)6-8(18-9)19(15,16)11-2-1-4-17-5-3-11/h6H,1-5H2
InChIKeyNLMHPPITIOHQJO-UHFFFAOYSA-N
XLogP2.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304802
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
CID 80735831
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
4-(4-bromo-5-chlorothiophen-2-yl)sulfonylthiomorpholine
CID 2741062
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane (CID 80742515) is 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCSCC2)sc1Cl.
What is the InChIKey of 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane?
The InChIKey is NLMHPPITIOHQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S3/c10-9-7(12(13)14)6-8(18-9)19(15,16)11-2-1-4-17-5-3-11/h6H,1-5H2.
What are the key properties of 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane?
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane has a molecular weight of 342.85 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 80742515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).