N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide

C22H27N5O4S2 — CID 24642911

IUPACN,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-15-5-7-16(8-6-15)32-14-22(29)25-24-21(28)12-11-20-23-18-13-17(33(30,31)26(2)3)9-10-19(18)27(20)4/h5-10,13H,11-12,14H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyCDDMRWJZALPVGO-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.00
Rot. Bonds8

About N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide

N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide (PubChem CID 24642911) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide
PubChem CID24642911
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-15-5-7-16(8-6-15)32-14-22(29)25-24-21(28)12-11-20-23-18-13-17(33(30,31)26(2)3)9-10-19(18)27(20)4/h5-10,13H,11-12,14H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyCDDMRWJZALPVGO-UHFFFAOYSA-N
XLogP2.00
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 45353825
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 26202172
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105
N-(4-bromo-3-methylphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580498
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26699059
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864976
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 25388557
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]propanamide
CID 55798701

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide (CID 24642911) is N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide is Cc1ccc(SCC(=O)NNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1.
What is the InChIKey of N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide?
The InChIKey is CDDMRWJZALPVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-15-5-7-16(8-6-15)32-14-22(29)25-24-21(28)12-11-20-23-18-13-17(33(30,31)26(2)3)9-10-19(18)27(20)4/h5-10,13H,11-12,14H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide?
N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide has a molecular weight of 489.62 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-2-[3-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 24642911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).