N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide

C16H16INO3S — CID 164683976

IUPACN-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](I)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16INO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-15(17)16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1
InChIKeyJUBFFVMRBRRDQG-OAHLLOKOSA-N
MW429.28 g/mol
LogP2.96
Rot. Bonds6

About N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide

N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 164683976) has the molecular formula C16H16INO3S and a molecular weight of 429.28 g/mol. Its IUPAC name is N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID164683976
Molecular FormulaC16H16INO3S
Molecular Weight429.28 g/mol
Exact Mass428.99
IUPAC NameN-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H](I)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16INO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-15(17)16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1
InChIKeyJUBFFVMRBRRDQG-OAHLLOKOSA-N
XLogP2.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (CID 164683976) is N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H](I)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is JUBFFVMRBRRDQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16INO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-15(17)16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m1/s1.
What are the key properties of N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 429.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164683976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).