(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride

C16H16ClNO3S — CID 7019169

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Cl)cc1
InChIInChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1
InChIKeyKISOIDIHUAPEON-HNNXBMFYSA-N
MW337.83 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride (PubChem CID 7019169) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
PubChem CID7019169
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Cl)cc1
InChIInChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1
InChIKeyKISOIDIHUAPEON-HNNXBMFYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride (CID 7019169) is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Cl)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The InChIKey is KISOIDIHUAPEON-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride?
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride has a molecular weight of 337.83 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride is sourced from PubChem (CID 7019169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).