(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide

C24H26Cl2N4O4S — CID 155702012

IUPAC(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide
SMILESCC(C)(c1ccc(OCC2=NNCC/C2=N/S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H26Cl2N4O4S/c1-24(2,18-12-16(14-27)23(20(26)13-18)33-11-9-25)17-4-6-19(7-5-17)34-15-22-21(8-10-28-29-22)30-35(3,31)32/h4-7,12-13,28H,8-11,15H2,1-3H3/b30-21-
InChIKeyOGFAXRDKMJWFMN-OFWBYEQRSA-N
MW537.47 g/mol
LogP4.28
Rot. Bonds9

About (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide

(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide (PubChem CID 155702012) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide
PubChem CID155702012
Molecular FormulaC24H26Cl2N4O4S
Molecular Weight537.47 g/mol
Exact Mass536.11
IUPAC Name(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide
SMILESCC(C)(c1ccc(OCC2=NNCC/C2=N/S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H26Cl2N4O4S/c1-24(2,18-12-16(14-27)23(20(26)13-18)33-11-9-25)17-4-6-19(7-5-17)34-15-22-21(8-10-28-29-22)30-35(3,31)32/h4-7,12-13,28H,8-11,15H2,1-3H3/b30-21-
InChIKeyOGFAXRDKMJWFMN-OFWBYEQRSA-N
XLogP4.28
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide?
The IUPAC name of (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide (CID 155702012) is (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide.
What is the SMILES notation for (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide?
The canonical SMILES for (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide is CC(C)(c1ccc(OCC2=NNCC/C2=N/S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide?
The InChIKey is OGFAXRDKMJWFMN-OFWBYEQRSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-24(2,18-12-16(14-27)23(20(26)13-18)33-11-9-25)17-4-6-19(7-5-17)34-15-22-21(8-10-28-29-22)30-35(3,31)32/h4-7,12-13,28H,8-11,15H2,1-3H3/b30-21-.
What are the key properties of (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide?
(NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide has a molecular weight of 537.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5,6-dihydro-1H-pyridazin-4-ylidene]methanesulfonamide is sourced from PubChem (CID 155702012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).