1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol

C10H13ClN2O5S2 — CID 80742602

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C10H13ClN2O5S2/c1-2-3-10(14)5-12(6-10)20(17,18)8-4-7(13(15)16)9(11)19-8/h4,14H,2-3,5-6H2,1H3
InChIKeyYEWRMTXMTYOJQZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.85
Rot. Bonds5

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol (PubChem CID 80742602) has the molecular formula C10H13ClN2O5S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
PubChem CID80742602
Molecular FormulaC10H13ClN2O5S2
Molecular Weight340.81 g/mol
Exact Mass340.00
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C10H13ClN2O5S2/c1-2-3-10(14)5-12(6-10)20(17,18)8-4-7(13(15)16)9(11)19-8/h4,14H,2-3,5-6H2,1H3
InChIKeyYEWRMTXMTYOJQZ-UHFFFAOYSA-N
XLogP1.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-methylthiophen-2-yl)sulfonyl-3-propylazetidin-3-ol
CID 103100234
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
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
CID 80735831
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol (CID 80742602) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol is CCCC1(O)CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol?
The InChIKey is YEWRMTXMTYOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S2/c1-2-3-10(14)5-12(6-10)20(17,18)8-4-7(13(15)16)9(11)19-8/h4,14H,2-3,5-6H2,1H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol has a molecular weight of 340.81 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-propylazetidin-3-ol is sourced from PubChem (CID 80742602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).