1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine

C11H12ClN3O4S2 — CID 80735831

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H12ClN3O4S2/c1-2-3-13-4-6-14(7-5-13)21(18,19)10-8-9(15(16)17)11(12)20-10/h1,8H,3-7H2
InChIKeyCEKPLTOSGLXRCT-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.25
Rot. Bonds4

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine (PubChem CID 80735831) has the molecular formula C11H12ClN3O4S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
PubChem CID80735831
Molecular FormulaC11H12ClN3O4S2
Molecular Weight349.82 g/mol
Exact Mass349.00
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H12ClN3O4S2/c1-2-3-13-4-6-14(7-5-13)21(18,19)10-8-9(15(16)17)11(12)20-10/h1,8H,3-7H2
InChIKeyCEKPLTOSGLXRCT-UHFFFAOYSA-N
XLogP1.25
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515
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)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304802
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
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-propylazetidin-3-ol
CID 80742602

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine (CID 80735831) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine is C#CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine?
The InChIKey is CEKPLTOSGLXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S2/c1-2-3-13-4-6-14(7-5-13)21(18,19)10-8-9(15(16)17)11(12)20-10/h1,8H,3-7H2.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine has a molecular weight of 349.82 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 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-4-prop-2-ynylpiperazine is sourced from PubChem (CID 80735831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).