propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate

C23H20Cl2N6O7S — CID 15132502

IUPACpropan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc(Cl)nn2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N6O7S/c1-13(2)37-23(34)29(3)39-30(22(33)26-21(32)15-6-4-5-7-17(15)31(35)36)14-8-9-18(16(24)12-14)38-20-11-10-19(25)27-28-20/h4-13H,1-3H3,(H,26,32,33)
InChIKeyXETLDHQVMLMCGZ-UHFFFAOYSA-N
MW595.42 g/mol
LogP5.88
Rot. Bonds8

About propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate

propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate (PubChem CID 15132502) has the molecular formula C23H20Cl2N6O7S and a molecular weight of 595.42 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate
PubChem CID15132502
Molecular FormulaC23H20Cl2N6O7S
Molecular Weight595.42 g/mol
Exact Mass594.05
IUPAC Namepropan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc(Cl)nn2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N6O7S/c1-13(2)37-23(34)29(3)39-30(22(33)26-21(32)15-6-4-5-7-17(15)31(35)36)14-8-9-18(16(24)12-14)38-20-11-10-19(25)27-28-20/h4-13H,1-3H3,(H,26,32,33)
InChIKeyXETLDHQVMLMCGZ-UHFFFAOYSA-N
XLogP5.88
TPSA157.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate
CID 15132503
N-[[3-(6-chloropyridazin-3-yl)oxy-4-methylphenyl]carbamoyl]-2-nitrobenzamide
CID 14207780
3-chloro-6-(2-methyl-3-nitrophenoxy)pyridazine
CID 54915539
3-(2-bromo-3-nitrophenoxy)-6-chloropyridazine
CID 113497819
N'-[2-(2-chlorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 4932160
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
3-chloro-6-(5-fluoro-2-nitrophenoxy)pyridazine
CID 60674957
2-(6-chloropyridazin-3-yl)oxybenzoic acid
CID 61395460
2-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 711434
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
2-nitro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150872
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate (CID 15132502) is propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate is CC(C)OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc(Cl)nn2)c(Cl)c1.
What is the InChIKey of propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate?
The InChIKey is XETLDHQVMLMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O7S/c1-13(2)37-23(34)29(3)39-30(22(33)26-21(32)15-6-4-5-7-17(15)31(35)36)14-8-9-18(16(24)12-14)38-20-11-10-19(25)27-28-20/h4-13H,1-3H3,(H,26,32,33).
What are the key properties of propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate?
propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate has a molecular weight of 595.42 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-chloro-4-(6-chloropyridazin-3-yl)oxy-N-[(2-nitrobenzoyl)carbamoyl]anilino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 15132502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).