N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide

C26H27F2IN4O5S — CID 87967307

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)NCc2ccnc(CCCO)c2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)31-14-17-9-10-30-20(12-17)2-1-11-34)13-21(26(35)33-38-15-16-3-4-16)25(24(23)28)32-19-7-5-18(29)6-8-19/h5-10,12-13,16,31-32,34H,1-4,11,14-15H2,(H,33,35)
InChIKeySPVFTUXQVAAXTO-UHFFFAOYSA-N
MW672.49 g/mol
LogP4.18
Rot. Bonds13

About N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide

N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide (PubChem CID 87967307) has the molecular formula C26H27F2IN4O5S and a molecular weight of 672.49 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
PubChem CID87967307
Molecular FormulaC26H27F2IN4O5S
Molecular Weight672.49 g/mol
Exact Mass672.07
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
SMILESO=C(NOCC1CC1)c1cc(S(=O)(=O)NCc2ccnc(CCCO)c2)c(F)c(F)c1Nc1ccc(I)cc1
InChIInChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)31-14-17-9-10-30-20(12-17)2-1-11-34)13-21(26(35)33-38-15-16-3-4-16)25(24(23)28)32-19-7-5-18(29)6-8-19/h5-10,12-13,16,31-32,34H,1-4,11,14-15H2,(H,33,35)
InChIKeySPVFTUXQVAAXTO-UHFFFAOYSA-N
XLogP4.18
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.49
LogP ≤ 54.18
H-Bond Donors ≤ 54
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

N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
CID 87967029
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide
CID 87967019
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-2-ylmethyl)sulfamoyl]-2-(4-iodoanilino)benzamide
CID 22707279
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
N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
CID 87966464
5-[bis(pyridin-3-ylmethyl)sulfamoyl]-N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-3-methylanilino)benzamide
CID 142653793
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 12050379
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide (CID 87967307) is N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide is O=C(NOCC1CC1)c1cc(S(=O)(=O)NCc2ccnc(CCCO)c2)c(F)c(F)c1Nc1ccc(I)cc1.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?
The InChIKey is SPVFTUXQVAAXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2IN4O5S/c27-23-22(39(36,37)31-14-17-9-10-30-20(12-17)2-1-11-34)13-21(26(35)33-38-15-16-3-4-16)25(24(23)28)32-19-7-5-18(29)6-8-19/h5-10,12-13,16,31-32,34H,1-4,11,14-15H2,(H,33,35).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide has a molecular weight of 672.49 g/mol, XLogP of 4.18, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide is sourced from PubChem (CID 87967307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).