5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide

C15H16ClN3O3S — CID 58149995

IUPAC5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16ClN3O3S/c1-9(10-4-3-5-12(6-10)23(2,21)22)19-8-11(16)7-13(14(19)17)15(18)20/h3-9,17H,1-2H3,(H2,18,20)/b17-14+
InChIKeyNTDQMORGMOXXNC-SAPNQHFASA-N
MW353.83 g/mol
LogP1.73
Rot. Bonds4

About 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide

5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 58149995) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
PubChem CID58149995
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16ClN3O3S/c1-9(10-4-3-5-12(6-10)23(2,21)22)19-8-11(16)7-13(14(19)17)15(18)20/h3-9,17H,1-2H3,(H2,18,20)/b17-14+
InChIKeyNTDQMORGMOXXNC-SAPNQHFASA-N
XLogP1.73
TPSA106.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide (CID 58149995) is 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide is [H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is NTDQMORGMOXXNC-SAPNQHFASA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-9(10-4-3-5-12(6-10)23(2,21)22)19-8-11(16)7-13(14(19)17)15(18)20/h3-9,17H,1-2H3,(H2,18,20)/b17-14+.
What are the key properties of 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide?
5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-imino-1-[1-(3-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 58149995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).