N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide

C21H27IN2O3S — CID 11283695

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(I)c1
InChIInChI=1S/C21H27IN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyDKBNFYVOWNUDOI-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.38
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide

N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11283695) has the molecular formula C21H27IN2O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11283695
Molecular FormulaC21H27IN2O3S
Molecular Weight514.43 g/mol
Exact Mass514.08
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(I)c1
InChIInChI=1S/C21H27IN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyDKBNFYVOWNUDOI-UHFFFAOYSA-N
XLogP4.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide (CID 11283695) is N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(I)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is DKBNFYVOWNUDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 514.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11283695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).