5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide

C29H26F2IN5O4S — CID 87966165

IUPAC5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccnc2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C29H26F2IN5O4S/c30-26-25(42(39,40)37(16-20-3-1-11-33-14-20)17-21-4-2-12-34-15-21)13-24(29(38)36-41-18-19-5-6-19)28(27(26)31)35-23-9-7-22(32)8-10-23/h1-4,7-15,19,35H,5-6,16-18H2,(H,36,38)
InChIKeyNTNCPJGFRCARIU-UHFFFAOYSA-N
MW705.53 g/mol
LogP5.57
Rot. Bonds12

About 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide

5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide (PubChem CID 87966165) has the molecular formula C29H26F2IN5O4S and a molecular weight of 705.53 g/mol. Its IUPAC name is 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide.

Molecular Properties

Compound Name5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide
PubChem CID87966165
Molecular FormulaC29H26F2IN5O4S
Molecular Weight705.53 g/mol
Exact Mass705.07
IUPAC Name5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccnc2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C29H26F2IN5O4S/c30-26-25(42(39,40)37(16-20-3-1-11-33-14-20)17-21-4-2-12-34-15-21)13-24(29(38)36-41-18-19-5-6-19)28(27(26)31)35-23-9-7-22(32)8-10-23/h1-4,7-15,19,35H,5-6,16-18H2,(H,36,38)
InChIKeyNTNCPJGFRCARIU-UHFFFAOYSA-N
XLogP5.57
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide
CID 142653793
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
CID 22707220
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide
CID 22707308
N-hydroxy-4-[[pyridin-3-ylmethyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]benzamide
CID 155144635
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1H-indazole-5-carboxamide
CID 44603204
N-[3-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)sulfamoyl]-4-methylphenyl]acetamide
CID 55366801
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
N-cyclopropyl-4-[(3,4-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 55488324
N-cyclopropyl-2-(cyclopropylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 54869938
N-(cyclopropylmethoxy)-7-(2,4-dichloroanilino)-8-fluoroimidazo[1,2-a]pyridine-6-carboxamide
CID 89353136

Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide?
The IUPAC name of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide (CID 87966165) is 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide.
What is the SMILES notation for 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide?
The canonical SMILES for 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide is O=C(NOCC1CC1)c1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccnc2)c(F)c(F)c1Nc1ccc(I)cc1.
What is the InChIKey of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide?
The InChIKey is NTNCPJGFRCARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2IN5O4S/c30-26-25(42(39,40)37(16-20-3-1-11-33-14-20)17-21-4-2-12-34-15-21)13-24(29(38)36-41-18-19-5-6-19)28(27(26)31)35-23-9-7-22(32)8-10-23/h1-4,7-15,19,35H,5-6,16-18H2,(H,36,38).
What are the key properties of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide?
5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide has a molecular weight of 705.53 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)benzamide is sourced from PubChem (CID 87966165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).