N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline

C13H19N3O4S — CID 3648122

IUPACN-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-14-12-7-6-11(10-13(12)16(17)18)21(19,20)15-8-4-3-5-9-15/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyUROLNMZEALCEMG-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds5

About N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline

N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 3648122) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID3648122
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-2-14-12-7-6-11(10-13(12)16(17)18)21(19,20)15-8-4-3-5-9-15/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyUROLNMZEALCEMG-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 3648122) is N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline is CCNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is UROLNMZEALCEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-14-12-7-6-11(10-13(12)16(17)18)21(19,20)15-8-4-3-5-9-15/h6-7,10,14H,2-5,8-9H2,1H3.
What are the key properties of N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 313.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 3648122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).