[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride

C14H13Cl3N3O3S- — CID 174627708

IUPAC[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride
SMILESCl.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cc(Cl)ccc1CS(=O)[O-]
InChIInChI=1S/C14H13Cl2N3O3S.ClH/c15-10-2-1-8(7-23(21)22)9(3-10)5-19-6-11(16)4-12(13(19)17)14(18)20;/h1-4,6,17H,5,7H2,(H2,18,20)(H,21,22);1H/p-1/b17-13-;
InChIKeyYJPUVNSKQIUOAC-VSORCOHTSA-M
MW409.70 g/mol
LogP2.22
Rot. Bonds5

About [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride

[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride (PubChem CID 174627708) has the molecular formula C14H13Cl3N3O3S- and a molecular weight of 409.70 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride
PubChem CID174627708
Molecular FormulaC14H13Cl3N3O3S-
Molecular Weight409.70 g/mol
Exact Mass407.97
IUPAC Name[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride
SMILESCl.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cc(Cl)ccc1CS(=O)[O-]
InChIInChI=1S/C14H13Cl2N3O3S.ClH/c15-10-2-1-8(7-23(21)22)9(3-10)5-19-6-11(16)4-12(13(19)17)14(18)20;/h1-4,6,17H,5,7H2,(H2,18,20)(H,21,22);1H/p-1/b17-13-;
InChIKeyYJPUVNSKQIUOAC-VSORCOHTSA-M
XLogP2.22
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[(2-amino-4-chlorophenyl)methyl]-5-chloro-2-iminopyridine-3-carboxamide
CID 89111989
methyl N-[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]carbamate;hydrochloride
CID 141251369
5-chloro-1-[(4-dimethylsulfinamoylphenyl)methyl]-2-iminopyridine-3-carboxamide
CID 143660736
5-chloro-2-imino-1-[(2-methylsulfonylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 66970134
5-chloro-2-imino-1-[(3-methylphenyl)methyl]pyridine-3-carboxamide;hydrobromide
CID 68662047
5-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151571
1-[(5-aminothiophen-2-yl)methyl]-5-chloro-2-iminopyridine-3-carboxamide
CID 70994800
5-chloro-1-[(2,3-difluorophenyl)methyl]-2-iminopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87534643
5-chloro-1-[(3-fluorophenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151575
5-chloro-2-imino-1-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 59151563
5-chloro-1-[(3-chloro-4-cyanophenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151671
1-[(3-chlorophenyl)methyl]-2-imino-5-methylpyridine-3-carboxamide;hydrobromide
CID 68661775

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride?
The IUPAC name of [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride (CID 174627708) is [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride.
What is the SMILES notation for [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride?
The canonical SMILES for [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride is Cl.[H]/N=c1/c(C(N)=O)cc(Cl)cn1Cc1cc(Cl)ccc1CS(=O)[O-].
What is the InChIKey of [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride?
The InChIKey is YJPUVNSKQIUOAC-VSORCOHTSA-M. The full InChI is InChI=1S/C14H13Cl2N3O3S.ClH/c15-10-2-1-8(7-23(21)22)9(3-10)5-19-6-11(16)4-12(13(19)17)14(18)20;/h1-4,6,17H,5,7H2,(H2,18,20)(H,21,22);1H/p-1/b17-13-;.
What are the key properties of [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride?
[2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride has a molecular weight of 409.70 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5-chloro-2-imino-1-pyridinyl)methyl]-4-chlorophenyl]methanesulfinate;hydrochloride is sourced from PubChem (CID 174627708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).