2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol

C15H23N3O5S — CID 133413844

IUPAC2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
SMILESCS(=O)(=O)c1cccc(NCC2CCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-24(22,23)14-4-2-3-13(15(14)18(20)21)16-11-12-5-7-17(8-6-12)9-10-19/h2-4,12,16,19H,5-11H2,1H3
InChIKeyNCQAMTIJZGFZMF-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.11
Rot. Bonds7

About 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol

2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol (PubChem CID 133413844) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
PubChem CID133413844
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
SMILESCS(=O)(=O)c1cccc(NCC2CCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-24(22,23)14-4-2-3-13(15(14)18(20)21)16-11-12-5-7-17(8-6-12)9-10-19/h2-4,12,16,19H,5-11H2,1H3
InChIKeyNCQAMTIJZGFZMF-UHFFFAOYSA-N
XLogP1.11
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
CID 133393831
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
2-[4-[[4-nitro-2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethanol
CID 133281371

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol (CID 133413844) is 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol is CS(=O)(=O)c1cccc(NCC2CCN(CCO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol?
The InChIKey is NCQAMTIJZGFZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-24(22,23)14-4-2-3-13(15(14)18(20)21)16-11-12-5-7-17(8-6-12)9-10-19/h2-4,12,16,19H,5-11H2,1H3.
What are the key properties of 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol?
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol has a molecular weight of 357.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 133413844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).