4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline

C13H19N3O4S — CID 62152076

IUPAC4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
SMILESCCC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-2-10-5-7-15(8-6-10)21(19,20)13-4-3-11(14)9-12(13)16(17)18/h3-4,9-10H,2,5-8,14H2,1H3
InChIKeyCMYIHBQJPIELLG-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds4

About 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline

4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline (PubChem CID 62152076) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline.

Molecular Properties

Compound Name4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
PubChem CID62152076
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
SMILESCCC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-2-10-5-7-15(8-6-10)21(19,20)13-4-3-11(14)9-12(13)16(17)18/h3-4,9-10H,2,5-8,14H2,1H3
InChIKeyCMYIHBQJPIELLG-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline 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

4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
CID 62147726
[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The IUPAC name of 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline (CID 62152076) is 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline.
What is the SMILES notation for 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The canonical SMILES for 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline is CCC1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The InChIKey is CMYIHBQJPIELLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-10-5-7-15(8-6-10)21(19,20)13-4-3-11(14)9-12(13)16(17)18/h3-4,9-10H,2,5-8,14H2,1H3.
What are the key properties of 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline?
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline is sourced from PubChem (CID 62152076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).