N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide

C30H28ClF3N4O7S — CID 146525918

IUPACN-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C(F)(F)F)cnc3Cl)ccn2)c(OC)c1
InChIInChI=1S/C30H28ClF3N4O7S/c1-42-22-7-5-18(25(13-22)44-3)16-38(17-19-6-8-23(43-2)14-26(19)45-4)46(40,41)27-12-21(9-10-35-27)37-29(39)24-11-20(30(32,33)34)15-36-28(24)31/h5-15H,16-17H2,1-4H3,(H,35,37,39)
InChIKeyXZHGJVMVAIUIHT-UHFFFAOYSA-N
MW681.09 g/mol
LogP5.83
Rot. Bonds12

About N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525918) has the molecular formula C30H28ClF3N4O7S and a molecular weight of 681.09 g/mol. Its IUPAC name is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525918
Molecular FormulaC30H28ClF3N4O7S
Molecular Weight681.09 g/mol
Exact Mass680.13
IUPAC NameN-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C(F)(F)F)cnc3Cl)ccn2)c(OC)c1
InChIInChI=1S/C30H28ClF3N4O7S/c1-42-22-7-5-18(25(13-22)44-3)16-38(17-19-6-8-23(43-2)14-26(19)45-4)46(40,41)27-12-21(9-10-35-27)37-29(39)24-11-20(30(32,33)34)15-36-28(24)31/h5-15H,16-17H2,1-4H3,(H,35,37,39)
InChIKeyXZHGJVMVAIUIHT-UHFFFAOYSA-N
XLogP5.83
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.09
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525918) is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C(F)(F)F)cnc3Cl)ccn2)c(OC)c1.
What is the InChIKey of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XZHGJVMVAIUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O7S/c1-42-22-7-5-18(25(13-22)44-3)16-38(17-19-6-8-23(43-2)14-26(19)45-4)46(40,41)27-12-21(9-10-35-27)37-29(39)24-11-20(30(32,33)34)15-36-28(24)31/h5-15H,16-17H2,1-4H3,(H,35,37,39).
What are the key properties of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 681.09 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-chloro-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).