N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine

C19H16ClN3O3S — CID 133304591

IUPACN-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2cccc(CS(=O)Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C19H16ClN3O3S/c20-18-10-17(23(24)25)11-21-19(18)22-16-8-4-7-15(9-16)13-27(26)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,21,22)
InChIKeyQJPWRPYVKSPCHA-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.84
Rot. Bonds7

About N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine

N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine (PubChem CID 133304591) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
PubChem CID133304591
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2cccc(CS(=O)Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C19H16ClN3O3S/c20-18-10-17(23(24)25)11-21-19(18)22-16-8-4-7-15(9-16)13-27(26)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,21,22)
InChIKeyQJPWRPYVKSPCHA-UHFFFAOYSA-N
XLogP4.84
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine?
The IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine (CID 133304591) is N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine.
What is the SMILES notation for N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine?
The canonical SMILES for N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(Nc2cccc(CS(=O)Cc3ccccc3)c2)c(Cl)c1.
What is the InChIKey of N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine?
The InChIKey is QJPWRPYVKSPCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-18-10-17(23(24)25)11-21-19(18)22-16-8-4-7-15(9-16)13-27(26)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,21,22).
What are the key properties of N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine?
N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine has a molecular weight of 401.88 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine is sourced from PubChem (CID 133304591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).