N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide

C20H24ClNO3S — CID 134949215

IUPACN-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]([C@@H](Cl)C(=O)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C20H24ClNO3S/c1-14-10-12-16(13-11-14)26(24,25)22-19(20(2,3)4)17(21)18(23)15-8-6-5-7-9-15/h5-13,17,19,22H,1-4H3/t17-,19-/m0/s1
InChIKeyKMHAZLOPUYRGEC-HKUYNNGSSA-N
MW393.94 g/mol
LogP4.18
Rot. Bonds6

About N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 134949215) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide
PubChem CID134949215
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC NameN-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]([C@@H](Cl)C(=O)c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C20H24ClNO3S/c1-14-10-12-16(13-11-14)26(24,25)22-19(20(2,3)4)17(21)18(23)15-8-6-5-7-9-15/h5-13,17,19,22H,1-4H3/t17-,19-/m0/s1
InChIKeyKMHAZLOPUYRGEC-HKUYNNGSSA-N
XLogP4.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nalpha-Tosyl-L-phenylalanine chloromethyl ketone
CID 439647
N-((1S)-5-amino-1-(chloroacetyl)pentyl)-4-methylbenzenesulfonamide
CID 73094
Tosyllysine Chloromethyl Ketone
CID 4427
N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
CID 9824
4-acetyl-N-cyclooctylbenzenesulfonamide
CID 7938156
N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276
Tosyl phenylalanyl chloromethyl ketone
CID 18609500
N-(12-chloro-11-oxododecyl)-4-methylbenzenesulfonamide
CID 171357557
N-[(3S)-6,6-dimethyl-5-oxo-1-phenylheptan-3-yl]-4-methylbenzenesulfonamide
CID 16758581
N-[(2R)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 25044204
N-[(1R,2R)-2-chloro-3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 101797896
N-[(1R,2R)-2-chloro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135061258

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide (CID 134949215) is N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]([C@@H](Cl)C(=O)c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is KMHAZLOPUYRGEC-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-14-10-12-16(13-11-14)26(24,25)22-19(20(2,3)4)17(21)18(23)15-8-6-5-7-9-15/h5-13,17,19,22H,1-4H3/t17-,19-/m0/s1.
What are the key properties of N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 393.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-chloro-4,4-dimethyl-1-oxo-1-phenylpentan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134949215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).