4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline

C12H17N3O4S — CID 62148619

IUPAC4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
SMILESCC1CCCCN1S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-9-4-2-3-7-14(9)20(18,19)12-6-5-10(13)8-11(12)15(16)17/h5-6,8-9H,2-4,7,13H2,1H3
InChIKeyYKKXXBVRGRAAPJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.74
Rot. Bonds3

About 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline

4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline (PubChem CID 62148619) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline.

Molecular Properties

Compound Name4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
PubChem CID62148619
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
SMILESCC1CCCCN1S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-9-4-2-3-7-14(9)20(18,19)12-6-5-10(13)8-11(12)15(16)17/h5-6,8-9H,2-4,7,13H2,1H3
InChIKeyYKKXXBVRGRAAPJ-UHFFFAOYSA-N
XLogP1.74
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.74
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

4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 65206811
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline (CID 62148619) is 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline.
What is the SMILES notation for 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The canonical SMILES for 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline is CC1CCCCN1S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline?
The InChIKey is YKKXXBVRGRAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-4-2-3-7-14(9)20(18,19)12-6-5-10(13)8-11(12)15(16)17/h5-6,8-9H,2-4,7,13H2,1H3.
What are the key properties of 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline?
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline has a molecular weight of 299.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline is sourced from PubChem (CID 62148619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).