4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide

C16H17N5O3S — CID 50884971

IUPAC4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(C=NNc3ccc(S(N)(=O)=O)cc3)ccc21
InChIInChI=1S/C16H17N5O3S/c1-20-14-8-3-11(9-15(14)21(2)16(20)22)10-18-19-12-4-6-13(7-5-12)25(17,23)24/h3-10,19H,1-2H3,(H2,17,23,24)
InChIKeyYDEZKQHTIXPQIC-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.97
Rot. Bonds4

About 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide

4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 50884971) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID50884971
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(C=NNc3ccc(S(N)(=O)=O)cc3)ccc21
InChIInChI=1S/C16H17N5O3S/c1-20-14-8-3-11(9-15(14)21(2)16(20)22)10-18-19-12-4-6-13(7-5-12)25(17,23)24/h3-10,19H,1-2H3,(H2,17,23,24)
InChIKeyYDEZKQHTIXPQIC-UHFFFAOYSA-N
XLogP0.97
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide (CID 50884971) is 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide is Cn1c(=O)n(C)c2cc(C=NNc3ccc(S(N)(=O)=O)cc3)ccc21.
What is the InChIKey of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is YDEZKQHTIXPQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-20-14-8-3-11(9-15(14)21(2)16(20)22)10-18-19-12-4-6-13(7-5-12)25(17,23)24/h3-10,19H,1-2H3,(H2,17,23,24).
What are the key properties of 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide?
4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 50884971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).