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

C15H13ClN2O5S — CID 11406014

IUPAC(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O5S/c16-15(19)14(10-11-4-2-1-3-5-11)17-24(22,23)13-8-6-12(7-9-13)18(20)21/h1-9,14,17H,10H2/t14-/m0/s1
InChIKeyRYQIQECSYJRDBT-AWEZNQCLSA-N
MW368.80 g/mol
LogP2.25
Rot. Bonds7

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

(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride (PubChem CID 11406014) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride
PubChem CID11406014
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Name(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O5S/c16-15(19)14(10-11-4-2-1-3-5-11)17-24(22,23)13-8-6-12(7-9-13)18(20)21/h1-9,14,17H,10H2/t14-/m0/s1
InChIKeyRYQIQECSYJRDBT-AWEZNQCLSA-N
XLogP2.25
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The IUPAC name of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride (CID 11406014) is (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride.
What is the SMILES notation for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The canonical SMILES for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride is O=C(Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride?
The InChIKey is RYQIQECSYJRDBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c16-15(19)14(10-11-4-2-1-3-5-11)17-24(22,23)13-8-6-12(7-9-13)18(20)21/h1-9,14,17H,10H2/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride?
(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride has a molecular weight of 368.80 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride is sourced from PubChem (CID 11406014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).