1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide

C23H27N4O3S+ — CID 87081203

IUPAC1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide
SMILESCc1cccc(Nc2cc[n+](Cc3ccccc3)cc2NS(=O)(=O)C(=O)NC(C)C)c1
InChIInChI=1S/C23H26N4O3S/c1-17(2)24-23(28)31(29,30)26-22-16-27(15-19-9-5-4-6-10-19)13-12-21(22)25-20-11-7-8-18(3)14-20/h4-14,16-17,26H,15H2,1-3H3,(H,24,28)/p+1
InChIKeyBPBFZGFYIHRMHH-UHFFFAOYSA-O
MW439.56 g/mol
LogP3.93
Rot. Bonds7

About 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide

1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide (PubChem CID 87081203) has the molecular formula C23H27N4O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide.

Molecular Properties

Compound Name1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide
PubChem CID87081203
Molecular FormulaC23H27N4O3S+
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide
SMILESCc1cccc(Nc2cc[n+](Cc3ccccc3)cc2NS(=O)(=O)C(=O)NC(C)C)c1
InChIInChI=1S/C23H26N4O3S/c1-17(2)24-23(28)31(29,30)26-22-16-27(15-19-9-5-4-6-10-19)13-12-21(22)25-20-11-7-8-18(3)14-20/h4-14,16-17,26H,15H2,1-3H3,(H,24,28)/p+1
InChIKeyBPBFZGFYIHRMHH-UHFFFAOYSA-O
XLogP3.93
TPSA91.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
CID 91110800
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
N-butan-2-yl-6-(3-methylanilino)pyridazine-3-carboxamide
CID 109111624
(2S)-3-methyl-N-(3-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 9038834
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
2-[4-(3-methylanilino)quinolin-2-yl]acetic acid
CID 110435464

Frequently Asked Questions

What is the IUPAC name of 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide?
The IUPAC name of 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide (CID 87081203) is 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide.
What is the SMILES notation for 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide?
The canonical SMILES for 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide is Cc1cccc(Nc2cc[n+](Cc3ccccc3)cc2NS(=O)(=O)C(=O)NC(C)C)c1.
What is the InChIKey of 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide?
The InChIKey is BPBFZGFYIHRMHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3S/c1-17(2)24-23(28)31(29,30)26-22-16-27(15-19-9-5-4-6-10-19)13-12-21(22)25-20-11-7-8-18(3)14-20/h4-14,16-17,26H,15H2,1-3H3,(H,24,28)/p+1.
What are the key properties of 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide?
1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide has a molecular weight of 439.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide is sourced from PubChem (CID 87081203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).