N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide

C20H28N5O3S+ — CID 10768223

IUPACN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide
SMILESCc1cc(C)[n+](CCC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c(C(C)C)c1
InChIInChI=1S/C20H27N5O3S/c1-13(2)18-12-14(3)11-15(4)25(18)10-9-19(26)23-16-5-7-17(8-6-16)29(27,28)24-20(21)22/h5-8,11-13H,9-10H2,1-4H3,(H4-,21,22,23,24,26)/p+1
InChIKeyJYPNIDYAGHWFBU-UHFFFAOYSA-O
MW418.54 g/mol
LogP1.71
Rot. Bonds7

About N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide (PubChem CID 10768223) has the molecular formula C20H28N5O3S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide
PubChem CID10768223
Molecular FormulaC20H28N5O3S+
Molecular Weight418.54 g/mol
Exact Mass418.19
IUPAC NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide
SMILESCc1cc(C)[n+](CCC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c(C(C)C)c1
InChIInChI=1S/C20H27N5O3S/c1-13(2)18-12-14(3)11-15(4)25(18)10-9-19(26)23-16-5-7-17(8-6-16)29(27,28)24-20(21)22/h5-8,11-13H,9-10H2,1-4H3,(H4-,21,22,23,24,26)/p+1
InChIKeyJYPNIDYAGHWFBU-UHFFFAOYSA-O
XLogP1.71
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)propanamide
CID 10793799
2-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]acetamide
CID 2847090
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2-ethyl-4,6-diphenylpyridin-1-ium-1-yl)propanamide
CID 10416531
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
2-[4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylguanidine
CID 10602464
3-(3,5-dimethylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55573139
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]butanamide
CID 51566560
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
3-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109035687
2-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)acetamide
CID 3937721
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
N-(4-propan-2-ylsulfonylphenyl)pentanamide
CID 110778701

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide (CID 10768223) is N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide is Cc1cc(C)[n+](CCC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c(C(C)C)c1.
What is the InChIKey of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide?
The InChIKey is JYPNIDYAGHWFBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5O3S/c1-13(2)18-12-14(3)11-15(4)25(18)10-9-19(26)23-16-5-7-17(8-6-16)29(27,28)24-20(21)22/h5-8,11-13H,9-10H2,1-4H3,(H4-,21,22,23,24,26)/p+1.
What are the key properties of N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide?
N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)sulfonylphenyl]-3-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 10768223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).