4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

C21H15ClN4O6S — CID 2264959

IUPAC4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H15ClN4O6S/c1-12-17(21(27)25(24-12)13-2-6-16(7-3-13)33(23,30)31)11-15-5-9-20(32-15)18-10-14(26(28)29)4-8-19(18)22/h2-11,24H,1H2,(H2,23,30,31)/b17-11-
InChIKeyBNWKRYXVRQMNPN-BOPFTXTBSA-N
MW486.89 g/mol
LogP1.87
Rot. Bonds5

About 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (PubChem CID 2264959) has the molecular formula C21H15ClN4O6S and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
PubChem CID2264959
Molecular FormulaC21H15ClN4O6S
Molecular Weight486.89 g/mol
Exact Mass486.04
IUPAC Name4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H15ClN4O6S/c1-12-17(21(27)25(24-12)13-2-6-16(7-3-13)33(23,30)31)11-15-5-9-20(32-15)18-10-14(26(28)29)4-8-19(18)22/h2-11,24H,1H2,(H2,23,30,31)/b17-11-
InChIKeyBNWKRYXVRQMNPN-BOPFTXTBSA-N
XLogP1.87
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088
4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91256367
5-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-2-phenylpyrazolidin-3-one
CID 53452933
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3099988
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50871007
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102772
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (CID 2264959) is 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is C=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The InChIKey is BNWKRYXVRQMNPN-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H15ClN4O6S/c1-12-17(21(27)25(24-12)13-2-6-16(7-3-13)33(23,30)31)11-15-5-9-20(32-15)18-10-14(26(28)29)4-8-19(18)22/h2-11,24H,1H2,(H2,23,30,31)/b17-11-.
What are the key properties of 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide has a molecular weight of 486.89 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 2264959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).