6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide

C20H20ClN5O6S — CID 163603789

IUPAC6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide
SMILESCCN(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2N=O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H20ClN5O6S/c1-4-26(12-8-6-5-7-9-12)23-17-16(18(27)19(17)28)22-14-11-10-13(21)20(15(14)24-29)33(30,31)25(2)32-3/h5-11,22-23H,4H2,1-3H3
InChIKeyGZZZZRKWEPDHNA-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.11
Rot. Bonds10

About 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide

6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide (PubChem CID 163603789) has the molecular formula C20H20ClN5O6S and a molecular weight of 493.93 g/mol. Its IUPAC name is 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide
PubChem CID163603789
Molecular FormulaC20H20ClN5O6S
Molecular Weight493.93 g/mol
Exact Mass493.08
IUPAC Name6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide
SMILESCCN(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2N=O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H20ClN5O6S/c1-4-26(12-8-6-5-7-9-12)23-17-16(18(27)19(17)28)22-14-11-10-13(21)20(15(14)24-29)33(30,31)25(2)32-3/h5-11,22-23H,4H2,1-3H3
InChIKeyGZZZZRKWEPDHNA-UHFFFAOYSA-N
XLogP3.11
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide (CID 163603789) is 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide is CCN(Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2N=O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide?
The InChIKey is GZZZZRKWEPDHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O6S/c1-4-26(12-8-6-5-7-9-12)23-17-16(18(27)19(17)28)22-14-11-10-13(21)20(15(14)24-29)33(30,31)25(2)32-3/h5-11,22-23H,4H2,1-3H3.
What are the key properties of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide?
6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide has a molecular weight of 493.93 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobuten-1-yl]amino]-N-methoxy-N-methyl-2-nitrosobenzenesulfonamide is sourced from PubChem (CID 163603789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).