N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide

C27H29F2IN4O5S — CID 87966464

IUPACN-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)NC(CCCO)c2ccccn2)c(F)c1F
InChIInChI=1S/C27H29F2IN4O5S/c1-16-13-18(30)9-10-20(16)32-26-19(27(36)33-39-15-17-7-8-17)14-23(24(28)25(26)29)40(37,38)34-22(6-4-12-35)21-5-2-3-11-31-21/h2-3,5,9-11,13-14,17,22,32,34-35H,4,6-8,12,15H2,1H3,(H,33,36)
InChIKeyHIYCNGROQROWSN-UHFFFAOYSA-N
MW686.52 g/mol
LogP4.88
Rot. Bonds13

About N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide

N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 87966464) has the molecular formula C27H29F2IN4O5S and a molecular weight of 686.52 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
PubChem CID87966464
Molecular FormulaC27H29F2IN4O5S
Molecular Weight686.52 g/mol
Exact Mass686.09
IUPAC NameN-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)NC(CCCO)c2ccccn2)c(F)c1F
InChIInChI=1S/C27H29F2IN4O5S/c1-16-13-18(30)9-10-20(16)32-26-19(27(36)33-39-15-17-7-8-17)14-23(24(28)25(26)29)40(37,38)34-22(6-4-12-35)21-5-2-3-11-31-21/h2-3,5,9-11,13-14,17,22,32,34-35H,4,6-8,12,15H2,1H3,(H,33,36)
InChIKeyHIYCNGROQROWSN-UHFFFAOYSA-N
XLogP4.88
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.52
LogP ≤ 54.88
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)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide (CID 87966464) is N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(S(=O)(=O)NC(CCCO)c2ccccn2)c(F)c1F.
What is the InChIKey of N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is HIYCNGROQROWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2IN4O5S/c1-16-13-18(30)9-10-20(16)32-26-19(27(36)33-39-15-17-7-8-17)14-23(24(28)25(26)29)40(37,38)34-22(6-4-12-35)21-5-2-3-11-31-21/h2-3,5,9-11,13-14,17,22,32,34-35H,4,6-8,12,15H2,1H3,(H,33,36).
What are the key properties of N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide?
N-(cyclopropylmethoxy)-3,4-difluoro-5-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 686.52 g/mol, XLogP of 4.88, 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-[(4-hydroxy-1-pyridin-2-ylbutyl)sulfamoyl]-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 87966464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).