N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate

C16H20N4O3S — CID 51371498

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IUPACN-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate
SMILESCc1cccc(Nc2cc[nH+]cc2S(=O)(=O)N/C([O-])=N/C(C)C)c1
InChIInChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChIKeyNGBFQHCMQULJNZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.96
Rot. Bonds5

About N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate

N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate (PubChem CID 51371498) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate.

Molecular Properties

Compound NameN-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate
PubChem CID51371498
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate
SMILESCc1cccc(Nc2cc[nH+]cc2S(=O)(=O)N/C([O-])=N/C(C)C)c1
InChIInChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChIKeyNGBFQHCMQULJNZ-UHFFFAOYSA-N
XLogP0.96
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Torasemide
CID 41781
BM-960102
CID 819349
4-(4-Methylanilino)pyridine-3-sulfonamide
CID 819340
4-[3-(Trifluoromethyl)anilino]-3-pyridinesulfonic acid
CID 1713837
Gallosemide
CID 68690
N-methyl-4-[4-(3-methylphenyl)-1-piperazinyl]-3-pyridinesulfonamide
CID 901951
4-[2-(4-Sulfamoylphenyl)ethylamino]-3-pyridinosulfonamide
CID 46704079
N-(tert-butylcarbamoyl)-4-(cyclohexylamino)pyridine-3-sulfonamide
CID 54587369
4-(4-Benzylpiperazin-1-yl)pyridine-3-sulfonamide
CID 73346473
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]pyridine-3-sulfonamide
CID 73352540
1-Methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-sulfonamide iodide
CID 118708302
[1-Methyl-4-[2-(4-sulfamoylphenyl)ethylamino]pyridin-1-ium-3-yl]sulfonylazanide
CID 118708304

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate?
The IUPAC name of N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate (CID 51371498) is N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate.
What is the SMILES notation for N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate?
The canonical SMILES for N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate is Cc1cccc(Nc2cc[nH+]cc2S(=O)(=O)N/C([O-])=N/C(C)C)c1.
What is the InChIKey of N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate?
The InChIKey is NGBFQHCMQULJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21).
What are the key properties of N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate?
N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate has a molecular weight of 348.43 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-N'-propan-2-ylcarbamimidate is sourced from PubChem (CID 51371498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).