N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine

C12H17N3O4S — CID 82878658

IUPACN-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
SMILESCS(=O)(=O)c1cccc(NN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)11-7-5-6-10(12(11)15(16)17)13-14-8-3-2-4-9-14/h5-7,13H,2-4,8-9H2,1H3
InChIKeyYTNLDIVIHKVZCS-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.81
Rot. Bonds4

About N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine

N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine (PubChem CID 82878658) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
PubChem CID82878658
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
SMILESCS(=O)(=O)c1cccc(NN2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)11-7-5-6-10(12(11)15(16)17)13-14-8-3-2-4-9-14/h5-7,13H,2-4,8-9H2,1H3
InChIKeyYTNLDIVIHKVZCS-UHFFFAOYSA-N
XLogP1.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
2-amino-3-(piperidin-1-ylamino)benzenesulfonamide
CID 112675025
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 133414465
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine?
The IUPAC name of N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine (CID 82878658) is N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine.
What is the SMILES notation for N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine?
The canonical SMILES for N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine is CS(=O)(=O)c1cccc(NN2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine?
The InChIKey is YTNLDIVIHKVZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)11-7-5-6-10(12(11)15(16)17)13-14-8-3-2-4-9-14/h5-7,13H,2-4,8-9H2,1H3.
What are the key properties of N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine?
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine has a molecular weight of 299.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine is sourced from PubChem (CID 82878658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).