1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine

C11H16ClN3O4S2 — CID 115304802

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
SMILESCNC1(C)CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-11(13-2)3-5-14(6-4-11)21(18,19)9-7-8(15(16)17)10(12)20-9/h7,13H,3-6H2,1-2H3
InChIKeyJZGRTQWNVRVILN-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.07
Rot. Bonds4

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine (PubChem CID 115304802) has the molecular formula C11H16ClN3O4S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
PubChem CID115304802
Molecular FormulaC11H16ClN3O4S2
Molecular Weight353.85 g/mol
Exact Mass353.03
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
SMILESCNC1(C)CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-11(13-2)3-5-14(6-4-11)21(18,19)9-7-8(15(16)17)10(12)20-9/h7,13H,3-6H2,1-2H3
InChIKeyJZGRTQWNVRVILN-UHFFFAOYSA-N
XLogP2.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine (CID 115304802) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine is CNC1(C)CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine?
The InChIKey is JZGRTQWNVRVILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S2/c1-11(13-2)3-5-14(6-4-11)21(18,19)9-7-8(15(16)17)10(12)20-9/h7,13H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine has a molecular weight of 353.85 g/mol, XLogP of 2.07, 4 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-N,4-dimethylpiperidin-4-amine is sourced from PubChem (CID 115304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).