5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide

C33H29Cl2N5O7S — CID 155137277

IUPAC5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide
SMILESCc1cc(Oc2ccc(Cn3nc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])c(N5CCOCC5)c4)c4cc(Cl)ccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C33H29Cl2N5O7S/c1-20-15-25(16-21(2)31(20)35)47-24-6-3-22(4-7-24)19-39-28-9-5-23(34)17-27(28)32(36-39)33(41)37-48(44,45)26-8-10-29(40(42)43)30(18-26)38-11-13-46-14-12-38/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,41)
InChIKeyRHWOKPFKJGOQKS-UHFFFAOYSA-N
MW710.60 g/mol
LogP6.66
Rot. Bonds9

About 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide

5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide (PubChem CID 155137277) has the molecular formula C33H29Cl2N5O7S and a molecular weight of 710.60 g/mol. Its IUPAC name is 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide
PubChem CID155137277
Molecular FormulaC33H29Cl2N5O7S
Molecular Weight710.60 g/mol
Exact Mass709.12
IUPAC Name5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide
SMILESCc1cc(Oc2ccc(Cn3nc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])c(N5CCOCC5)c4)c4cc(Cl)ccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C33H29Cl2N5O7S/c1-20-15-25(16-21(2)31(20)35)47-24-6-3-22(4-7-24)19-39-28-9-5-23(34)17-27(28)32(36-39)33(41)37-48(44,45)26-8-10-29(40(42)43)30(18-26)38-11-13-46-14-12-38/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,41)
InChIKeyRHWOKPFKJGOQKS-UHFFFAOYSA-N
XLogP6.66
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.60
LogP ≤ 56.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide?
The IUPAC name of 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide (CID 155137277) is 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide?
The canonical SMILES for 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide is Cc1cc(Oc2ccc(Cn3nc(C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])c(N5CCOCC5)c4)c4cc(Cl)ccc43)cc2)cc(C)c1Cl.
What is the InChIKey of 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide?
The InChIKey is RHWOKPFKJGOQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O7S/c1-20-15-25(16-21(2)31(20)35)47-24-6-3-22(4-7-24)19-39-28-9-5-23(34)17-27(28)32(36-39)33(41)37-48(44,45)26-8-10-29(40(42)43)30(18-26)38-11-13-46-14-12-38/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,41).
What are the key properties of 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide?
5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide has a molecular weight of 710.60 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide is sourced from PubChem (CID 155137277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).