3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

C13H19N3O4S — CID 82000102

IUPAC3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)12-4-2-3-11(13(12)16(17)18)15-9-10-5-7-14-8-6-10/h2-4,10,14-15H,5-9H2,1H3
InChIKeyTZIRAFCYQDBYOP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.41
Rot. Bonds5

About 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 82000102) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID82000102
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)12-4-2-3-11(13(12)16(17)18)15-9-10-5-7-14-8-6-10/h2-4,10,14-15H,5-9H2,1H3
InChIKeyTZIRAFCYQDBYOP-UHFFFAOYSA-N
XLogP1.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
CID 133393831
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (CID 82000102) is 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is CS(=O)(=O)c1cccc(NCC2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is TZIRAFCYQDBYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-21(19,20)12-4-2-3-11(13(12)16(17)18)15-9-10-5-7-14-8-6-10/h2-4,10,14-15H,5-9H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 313.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 82000102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).