N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C16H16N4O4S — CID 97064461

IUPACN-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCS(=O)(=O)C[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O4S/c1-25(23,24)11-13(12-7-3-2-4-8-12)17-15-16(20(21)22)19-10-6-5-9-14(19)18-15/h2-10,13,17H,11H2,1H3/t13-/m0/s1
InChIKeyDKHQJMFGNYHHID-ZDUSSCGKSA-N
MW360.39 g/mol
LogP2.44
Rot. Bonds6

About N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 97064461) has the molecular formula C16H16N4O4S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID97064461
Molecular FormulaC16H16N4O4S
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC NameN-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCS(=O)(=O)C[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N4O4S/c1-25(23,24)11-13(12-7-3-2-4-8-12)17-15-16(20(21)22)19-10-6-5-9-14(19)18-15/h2-10,13,17H,11H2,1H3/t13-/m0/s1
InChIKeyDKHQJMFGNYHHID-ZDUSSCGKSA-N
XLogP2.44
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 97064461) is N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is CS(=O)(=O)C[C@H](Nc1nc2ccccn2c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is DKHQJMFGNYHHID-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-25(23,24)11-13(12-7-3-2-4-8-12)17-15-16(20(21)22)19-10-6-5-9-14(19)18-15/h2-10,13,17H,11H2,1H3/t13-/m0/s1.
What are the key properties of N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 360.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 97064461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).