N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide

C26H29N3O5S — CID 46488488

IUPACN-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CCc3ccc(C(C)C)cc3)c2)cc1
InChIInChI=1S/C26H29N3O5S/c1-18(2)20-10-7-19(8-11-20)9-16-25(30)27-28-26(31)21-5-4-6-24(17-21)35(32,33)29-22-12-14-23(34-3)15-13-22/h4-8,10-15,17-18,29H,9,16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyDKKYCJMAIXAAOS-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.01
Rot. Bonds9

About N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide

N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 46488488) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
PubChem CID46488488
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CCc3ccc(C(C)C)cc3)c2)cc1
InChIInChI=1S/C26H29N3O5S/c1-18(2)20-10-7-19(8-11-20)9-16-25(30)27-28-26(31)21-5-4-6-24(17-21)35(32,33)29-22-12-14-23(34-3)15-13-22/h4-8,10-15,17-18,29H,9,16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyDKKYCJMAIXAAOS-UHFFFAOYSA-N
XLogP4.01
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-3-oxopropyl]sulfanylacetamide
CID 30822325
3,5-dimethoxy-N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 42910311
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18158891
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
3-[(4-methoxyphenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 18108709
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46638038
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 46462711
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-[1-(4-methoxyphenyl)ethyl]-3-(phenylsulfamoyl)benzamide
CID 132663597
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 17480198

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide (CID 46488488) is N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CCc3ccc(C(C)C)cc3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is DKKYCJMAIXAAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-18(2)20-10-7-19(8-11-20)9-16-25(30)27-28-26(31)21-5-4-6-24(17-21)35(32,33)29-22-12-14-23(34-3)15-13-22/h4-8,10-15,17-18,29H,9,16H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide?
N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[3-(4-propan-2-ylphenyl)propanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 46488488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).