N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide

C26H29IN4O5S — CID 87966158

IUPACN-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(S(=O)(=O)NC(CCO)c2ccncc2)ccc1C(=O)NOCC1CC1
InChIInChI=1S/C26H29IN4O5S/c1-17-14-20(27)4-7-23(17)29-25-15-21(5-6-22(25)26(33)30-36-16-18-2-3-18)37(34,35)31-24(10-13-32)19-8-11-28-12-9-19/h4-9,11-12,14-15,18,24,29,31-32H,2-3,10,13,16H2,1H3,(H,30,33)
InChIKeySYMFFPYWGXUDDS-UHFFFAOYSA-N
MW636.51 g/mol
LogP4.21
Rot. Bonds12

About N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide

N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 87966158) has the molecular formula C26H29IN4O5S and a molecular weight of 636.51 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
PubChem CID87966158
Molecular FormulaC26H29IN4O5S
Molecular Weight636.51 g/mol
Exact Mass636.09
IUPAC NameN-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(S(=O)(=O)NC(CCO)c2ccncc2)ccc1C(=O)NOCC1CC1
InChIInChI=1S/C26H29IN4O5S/c1-17-14-20(27)4-7-23(17)29-25-15-21(5-6-22(25)26(33)30-36-16-18-2-3-18)37(34,35)31-24(10-13-32)19-8-11-28-12-9-19/h4-9,11-12,14-15,18,24,29,31-32H,2-3,10,13,16H2,1H3,(H,30,33)
InChIKeySYMFFPYWGXUDDS-UHFFFAOYSA-N
XLogP4.21
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.51
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide (CID 87966158) is N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(S(=O)(=O)NC(CCO)c2ccncc2)ccc1C(=O)NOCC1CC1.
What is the InChIKey of N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is SYMFFPYWGXUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN4O5S/c1-17-14-20(27)4-7-23(17)29-25-15-21(5-6-22(25)26(33)30-36-16-18-2-3-18)37(34,35)31-24(10-13-32)19-8-11-28-12-9-19/h4-9,11-12,14-15,18,24,29,31-32H,2-3,10,13,16H2,1H3,(H,30,33).
What are the key properties of N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 636.51 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-4-[(3-hydroxy-1-pyridin-4-ylpropyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 87966158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).