3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile

C14H12N4O3S — CID 97226162

IUPAC3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC[S@](=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3S/c15-10-11-6-7-16-14(13(11)18(19)20)17-8-9-22(21)12-4-2-1-3-5-12/h1-7H,8-9H2,(H,16,17)/t22-/m0/s1
InChIKeyKYXJMWIOCAMUCC-QFIPXVFZSA-N
MW316.34 g/mol
LogP2.08
Rot. Bonds6

About 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile

3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile (PubChem CID 97226162) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
PubChem CID97226162
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC[S@](=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3S/c15-10-11-6-7-16-14(13(11)18(19)20)17-8-9-22(21)12-4-2-1-3-5-12/h1-7H,8-9H2,(H,16,17)/t22-/m0/s1
InChIKeyKYXJMWIOCAMUCC-QFIPXVFZSA-N
XLogP2.08
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile (CID 97226162) is 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile is N#Cc1ccnc(NCC[S@](=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile?
The InChIKey is KYXJMWIOCAMUCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C14H12N4O3S/c15-10-11-6-7-16-14(13(11)18(19)20)17-8-9-22(21)12-4-2-1-3-5-12/h1-7H,8-9H2,(H,16,17)/t22-/m0/s1.
What are the key properties of 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile?
3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile has a molecular weight of 316.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 97226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).