3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline

C13H19N3O4S — CID 115993347

IUPAC3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-10-6-3-4-9-15(10)21(19,20)12-8-5-7-11(14)13(12)16(17)18/h5,7-8,10H,2-4,6,9,14H2,1H3
InChIKeyCCCYWZNMEBTCAS-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.13
Rot. Bonds4

About 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline

3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 115993347) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID115993347
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
SMILESCCC1CCCCN1S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-10-6-3-4-9-15(10)21(19,20)12-8-5-7-11(14)13(12)16(17)18/h5,7-8,10H,2-4,6,9,14H2,1H3
InChIKeyCCCYWZNMEBTCAS-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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'}

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Related Compounds

2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
2-(2-ethylazepan-1-yl)sulfonyl-3-methylaniline
CID 104688760
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
CID 104689604
3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline (CID 115993347) is 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline is CCC1CCCCN1S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is CCCYWZNMEBTCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-10-6-3-4-9-15(10)21(19,20)12-8-5-7-11(14)13(12)16(17)18/h5,7-8,10H,2-4,6,9,14H2,1H3.
What are the key properties of 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline?
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 115993347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).