N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide

C18H18ClNO4S — CID 18609500

IUPACN-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-13-7-9-15(10-8-13)25(23,24)20-16(18(22)17(21)12-19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyPWTSKRNJCZOJQK-INIZCTEOSA-N
MW379.87 g/mol
LogP2.26
Rot. Bonds8

About N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 18609500) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID18609500
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC NameN-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)CCl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-13-7-9-15(10-8-13)25(23,24)20-16(18(22)17(21)12-19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyPWTSKRNJCZOJQK-INIZCTEOSA-N
XLogP2.26
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide (CID 18609500) is N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)CCl)cc1.
What is the InChIKey of N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is PWTSKRNJCZOJQK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-13-7-9-15(10-8-13)25(23,24)20-16(18(22)17(21)12-19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-chloro-3,4-dioxo-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 18609500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).