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

C26H27F2IN4O5S — CID 22707279

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)N(CCCO)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)33(12-3-13-34)15-20-4-1-2-11-30-20)14-21(26(35)32-38-16-17-5-6-17)25(24(23)28)31-19-9-7-18(29)8-10-19/h1-2,4,7-11,14,17,31,34H,3,5-6,12-13,15-16H2,(H,32,35)
InChIKeyGSKUNKPKLFYCMH-UHFFFAOYSA-N
MW672.49 g/mol
LogP4.35
Rot. Bonds13

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

N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide (PubChem CID 22707279) has the molecular formula C26H27F2IN4O5S and a molecular weight of 672.49 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide
PubChem CID22707279
Molecular FormulaC26H27F2IN4O5S
Molecular Weight672.49 g/mol
Exact Mass672.07
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)N(CCCO)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)33(12-3-13-34)15-20-4-1-2-11-30-20)14-21(26(35)32-38-16-17-5-6-17)25(24(23)28)31-19-9-7-18(29)8-10-19/h1-2,4,7-11,14,17,31,34H,3,5-6,12-13,15-16H2,(H,32,35)
InChIKeyGSKUNKPKLFYCMH-UHFFFAOYSA-N
XLogP4.35
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.49
LogP ≤ 54.35
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide (CID 22707279) is N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide is O=C(NOCC1CC1)c1cc(S(=O)(=O)N(CCCO)Cc2ccccn2)c(F)c(F)c1Nc1ccc(I)cc1.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide?
The InChIKey is GSKUNKPKLFYCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)33(12-3-13-34)15-20-4-1-2-11-30-20)14-21(26(35)32-38-16-17-5-6-17)25(24(23)28)31-19-9-7-18(29)8-10-19/h1-2,4,7-11,14,17,31,34H,3,5-6,12-13,15-16H2,(H,32,35).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide has a molecular weight of 672.49 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide is sourced from PubChem (CID 22707279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).