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

C24H23F2IN4O4S — CID 87967019

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide
SMILESCc1cccnc1CNS(=O)(=O)c1cc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2)c(F)c1F
InChIInChI=1S/C24H23F2IN4O4S/c1-14-3-2-10-28-19(14)12-29-36(33,34)20-11-18(24(32)31-35-13-15-4-5-15)23(22(26)21(20)25)30-17-8-6-16(27)7-9-17/h2-3,6-11,15,29-30H,4-5,12-13H2,1H3,(H,31,32)
InChIKeyTXQUAMDTVGUSLZ-UHFFFAOYSA-N
MW628.44 g/mol
LogP4.57
Rot. Bonds10

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

N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide (PubChem CID 87967019) has the molecular formula C24H23F2IN4O4S and a molecular weight of 628.44 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide
PubChem CID87967019
Molecular FormulaC24H23F2IN4O4S
Molecular Weight628.44 g/mol
Exact Mass628.05
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide
SMILESCc1cccnc1CNS(=O)(=O)c1cc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2)c(F)c1F
InChIInChI=1S/C24H23F2IN4O4S/c1-14-3-2-10-28-19(14)12-29-36(33,34)20-11-18(24(32)31-35-13-15-4-5-15)23(22(26)21(20)25)30-17-8-6-16(27)7-9-17/h2-3,6-11,15,29-30H,4-5,12-13H2,1H3,(H,31,32)
InChIKeyTXQUAMDTVGUSLZ-UHFFFAOYSA-N
XLogP4.57
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.44
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide (CID 87967019) is N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide is Cc1cccnc1CNS(=O)(=O)c1cc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2)c(F)c1F.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide?
The InChIKey is TXQUAMDTVGUSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2IN4O4S/c1-14-3-2-10-28-19(14)12-29-36(33,34)20-11-18(24(32)31-35-13-15-4-5-15)23(22(26)21(20)25)30-17-8-6-16(27)7-9-17/h2-3,6-11,15,29-30H,4-5,12-13H2,1H3,(H,31,32).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide has a molecular weight of 628.44 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-3,4-difluoro-2-(4-iodoanilino)-5-[(3-methyl-2-pyridinyl)methylsulfamoyl]benzamide is sourced from PubChem (CID 87967019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).