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

C20H19N5O4S — CID 21214520

IUPAC4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H19N5O4S/c1-12-16(10-13-4-9-17-18(11-13)24(3)20(27)23(17)2)19(26)25(22-12)14-5-7-15(8-6-14)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)/b16-10-
InChIKeyDHKNKFKFMPVDHL-YBEGLDIGSA-N
MW425.47 g/mol
LogP1.33
Rot. Bonds3

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

4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 21214520) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID21214520
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H19N5O4S/c1-12-16(10-13-4-9-17-18(11-13)24(3)20(27)23(17)2)19(26)25(22-12)14-5-7-15(8-6-14)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)/b16-10-
InChIKeyDHKNKFKFMPVDHL-YBEGLDIGSA-N
XLogP1.33
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 20833517
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
N-[4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenyl]naphthalene-2-carboxamide
CID 143349110
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 50887633
4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2911021

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 21214520) is 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is DHKNKFKFMPVDHL-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-12-16(10-13-4-9-17-18(11-13)24(3)20(27)23(17)2)19(26)25(22-12)14-5-7-15(8-6-14)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)/b16-10-.
What are the key properties of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 21214520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).