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

C11H16ClN3O4S2 — CID 80734863

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-13(2)8-3-5-14(6-4-8)21(18,19)10-7-9(15(16)17)11(12)20-10/h7-8H,3-6H2,1-2H3
InChIKeyGRDGWPYJMLJACI-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.02
Rot. Bonds4

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

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine (PubChem CID 80734863) 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,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
PubChem CID80734863
Molecular FormulaC11H16ClN3O4S2
Molecular Weight353.85 g/mol
Exact Mass353.03
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-13(2)8-3-5-14(6-4-8)21(18,19)10-7-9(15(16)17)11(12)20-10/h7-8H,3-6H2,1-2H3
InChIKeyGRDGWPYJMLJACI-UHFFFAOYSA-N
XLogP2.02
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.02
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
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
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
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
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304802
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine (CID 80734863) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(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,N-dimethylpiperidin-4-amine?
The InChIKey is GRDGWPYJMLJACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S2/c1-13(2)8-3-5-14(6-4-8)21(18,19)10-7-9(15(16)17)11(12)20-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine has a molecular weight of 353.85 g/mol, XLogP of 2.02, 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-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 80734863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).