N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine

C12H16N2O5S — CID 133401321

IUPACN-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
SMILESCS(=O)(=O)c1cc(NC2CCCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20(17,18)12-7-9(4-5-11(12)14(15)16)13-10-3-2-6-19-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyOLTLAQBAHUKAFW-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.59
Rot. Bonds4

About N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine

N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine (PubChem CID 133401321) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine.

Molecular Properties

Compound NameN-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
PubChem CID133401321
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
SMILESCS(=O)(=O)c1cc(NC2CCCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20(17,18)12-7-9(4-5-11(12)14(15)16)13-10-3-2-6-19-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeyOLTLAQBAHUKAFW-UHFFFAOYSA-N
XLogP1.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.59
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-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-(4-ethyl-3-nitrophenyl)oxolan-3-amine
CID 63335802
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine?
The IUPAC name of N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine (CID 133401321) is N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine.
What is the SMILES notation for N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine?
The canonical SMILES for N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine is CS(=O)(=O)c1cc(NC2CCCOC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine?
The InChIKey is OLTLAQBAHUKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(17,18)12-7-9(4-5-11(12)14(15)16)13-10-3-2-6-19-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3.
What are the key properties of N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine?
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine has a molecular weight of 300.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine is sourced from PubChem (CID 133401321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).