N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide

C24H22F2IN3O4S — CID 22707220

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)Nc2ccccc2)c(F)c1F
InChIInChI=1S/C24H22F2IN3O4S/c1-14-11-16(27)9-10-19(14)28-23-18(24(31)29-34-13-15-7-8-15)12-20(21(25)22(23)26)35(32,33)30-17-5-3-2-4-6-17/h2-6,9-12,15,28,30H,7-8,13H2,1H3,(H,29,31)
InChIKeyVRZYOPFDTNKQOR-UHFFFAOYSA-N
MW613.42 g/mol
LogP5.49
Rot. Bonds9

About N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide

N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide (PubChem CID 22707220) has the molecular formula C24H22F2IN3O4S and a molecular weight of 613.42 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
PubChem CID22707220
Molecular FormulaC24H22F2IN3O4S
Molecular Weight613.42 g/mol
Exact Mass613.03
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)Nc2ccccc2)c(F)c1F
InChIInChI=1S/C24H22F2IN3O4S/c1-14-11-16(27)9-10-19(14)28-23-18(24(31)29-34-13-15-7-8-15)12-20(21(25)22(23)26)35(32,33)30-17-5-3-2-4-6-17/h2-6,9-12,15,28,30H,7-8,13H2,1H3,(H,29,31)
InChIKeyVRZYOPFDTNKQOR-UHFFFAOYSA-N
XLogP5.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.42
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-(4-iodo-2-methylanilino)-4-(phenylsulfamoyl)benzamide
CID 22707338
N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
CID 87966464
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
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
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
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
N-(cyclopropylmethoxy)-3,4-difluoro-5-[[3-(2-hydroxyethyl)-2-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
CID 87967029
5-chloro-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 22286016
N-(cyclopropylmethoxy)-3,4-difluoro-5-[[2-(3-hydroxypropyl)-4-pyridinyl]methylsulfamoyl]-2-(4-iodoanilino)benzamide
CID 87967307

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide (CID 22707220) is N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)Nc2ccccc2)c(F)c1F.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide?
The InChIKey is VRZYOPFDTNKQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2IN3O4S/c1-14-11-16(27)9-10-19(14)28-23-18(24(31)29-34-13-15-7-8-15)12-20(21(25)22(23)26)35(32,33)30-17-5-3-2-4-6-17/h2-6,9-12,15,28,30H,7-8,13H2,1H3,(H,29,31).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide has a molecular weight of 613.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 22707220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).