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

C30H28F2IN5O4S — CID 142653793

IUPAC5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide
SMILESCc1cc(Nc2c(C(=O)NOCC3CC3)cc(S(=O)(=O)N(Cc3cccnc3)Cc3cccnc3)c(F)c2F)ccc1I
InChIInChI=1S/C30H28F2IN5O4S/c1-19-12-23(8-9-25(19)33)36-29-24(30(39)37-42-18-20-6-7-20)13-26(27(31)28(29)32)43(40,41)38(16-21-4-2-10-34-14-21)17-22-5-3-11-35-15-22/h2-5,8-15,20,36H,6-7,16-18H2,1H3,(H,37,39)
InChIKeyUWBAPBZLUNWPRU-UHFFFAOYSA-N
MW719.55 g/mol
LogP5.87
Rot. Bonds12

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

5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide (PubChem CID 142653793) has the molecular formula C30H28F2IN5O4S and a molecular weight of 719.55 g/mol. Its IUPAC name is 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide.

Molecular Properties

Compound Name5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide
PubChem CID142653793
Molecular FormulaC30H28F2IN5O4S
Molecular Weight719.55 g/mol
Exact Mass719.09
IUPAC Name5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide
SMILESCc1cc(Nc2c(C(=O)NOCC3CC3)cc(S(=O)(=O)N(Cc3cccnc3)Cc3cccnc3)c(F)c2F)ccc1I
InChIInChI=1S/C30H28F2IN5O4S/c1-19-12-23(8-9-25(19)33)36-29-24(30(39)37-42-18-20-6-7-20)13-26(27(31)28(29)32)43(40,41)38(16-21-4-2-10-34-14-21)17-22-5-3-11-35-15-22/h2-5,8-15,20,36H,6-7,16-18H2,1H3,(H,37,39)
InChIKeyUWBAPBZLUNWPRU-UHFFFAOYSA-N
XLogP5.87
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.55
LogP ≤ 55.87
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-iodoanilino)benzamide
CID 87966165
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
CID 22707228
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
N-(cyclopropylmethoxy)-3,4-difluoro-2-[(5-fluoro-3-pyridinyl)amino]benzamide
CID 89278624
N-hydroxy-4-[[pyridin-3-ylmethyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]benzamide
CID 155144635
5-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-prop-2-enoxybenzamide
CID 22707308
N-[3-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)sulfamoyl]-4-methylphenyl]acetamide
CID 55366801
N-(cyclopropylmethoxy)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
N-cyclopropyl-4-[(3,4-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 55488324
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1146854
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301

Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide?
The IUPAC name of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide (CID 142653793) is 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide.
What is the SMILES notation for 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide?
The canonical SMILES for 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide is Cc1cc(Nc2c(C(=O)NOCC3CC3)cc(S(=O)(=O)N(Cc3cccnc3)Cc3cccnc3)c(F)c2F)ccc1I.
What is the InChIKey of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide?
The InChIKey is UWBAPBZLUNWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2IN5O4S/c1-19-12-23(8-9-25(19)33)36-29-24(30(39)37-42-18-20-6-7-20)13-26(27(31)28(29)32)43(40,41)38(16-21-4-2-10-34-14-21)17-22-5-3-11-35-15-22/h2-5,8-15,20,36H,6-7,16-18H2,1H3,(H,37,39).
What are the key properties of 5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide?
5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide has a molecular weight of 719.55 g/mol, XLogP of 5.87, 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-iodo-3-methylanilino)benzamide is sourced from PubChem (CID 142653793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).