(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate

C24H28IN3O7S — CID 155244963

IUPAC(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate
SMILESCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCNC(=O)OC(C)(C)CI)oc2c1
InChIInChI=1S/C24H28IN3O7S/c1-24(2,15-25)35-23(30)26-11-12-33-18-7-5-6-8-21(18)36(31,32)27-22(29)20-13-16-9-10-17(28(3)4)14-19(16)34-20/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyDETXRDBLVPQTBN-UHFFFAOYSA-N
MW629.47 g/mol
LogP3.94
Rot. Bonds10

About (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate

(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate (PubChem CID 155244963) has the molecular formula C24H28IN3O7S and a molecular weight of 629.47 g/mol. Its IUPAC name is (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Name(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate
PubChem CID155244963
Molecular FormulaC24H28IN3O7S
Molecular Weight629.47 g/mol
Exact Mass629.07
IUPAC Name(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate
SMILESCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCNC(=O)OC(C)(C)CI)oc2c1
InChIInChI=1S/C24H28IN3O7S/c1-24(2,15-25)35-23(30)26-11-12-33-18-7-5-6-8-21(18)36(31,32)27-22(29)20-13-16-9-10-17(28(3)4)14-19(16)34-20/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyDETXRDBLVPQTBN-UHFFFAOYSA-N
XLogP3.94
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234376
6-(dimethylamino)-N-[2-(2-fluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 155234463
6-(dimethylamino)-N-(2-methoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155244905
6-(dimethylamino)-N-(5-methyl-2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155233912
6-(dimethylamino)-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234416
N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234543
6-[ethyl(methyl)amino]-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155233897
6-(dimethylamino)-N-(2-ethoxyphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 155234881
N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234494
6-(dimethylamino)-N-(2-ethoxyphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 155714245
N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234318
6-bromo-4-fluoro-N-(2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234510

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate?
The IUPAC name of (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate (CID 155244963) is (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate?
The canonical SMILES for (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate is CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCNC(=O)OC(C)(C)CI)oc2c1.
What is the InChIKey of (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate?
The InChIKey is DETXRDBLVPQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN3O7S/c1-24(2,15-25)35-23(30)26-11-12-33-18-7-5-6-8-21(18)36(31,32)27-22(29)20-13-16-9-10-17(28(3)4)14-19(16)34-20/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate?
(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate has a molecular weight of 629.47 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 155244963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).