4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline

C12H16ClNO4S — CID 141486480

IUPAC4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline
SMILESCO[C@@H]1COCC[C@@H]1S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-17-10-7-18-5-4-11(10)19(15,16)12-6-8(14)2-3-9(12)13/h2-3,6,10-11H,4-5,7,14H2,1H3/t10-,11+/m1/s1
InChIKeyAMMXJUXNUWMBRR-MNOVXSKESA-N
MW305.78 g/mol
LogP1.50
Rot. Bonds3

About 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline

4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline (PubChem CID 141486480) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline.

Molecular Properties

Compound Name4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline
PubChem CID141486480
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline
SMILESCO[C@@H]1COCC[C@@H]1S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-17-10-7-18-5-4-11(10)19(15,16)12-6-8(14)2-3-9(12)13/h2-3,6,10-11H,4-5,7,14H2,1H3/t10-,11+/m1/s1
InChIKeyAMMXJUXNUWMBRR-MNOVXSKESA-N
XLogP1.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline?
The IUPAC name of 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline (CID 141486480) is 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline.
What is the SMILES notation for 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline?
The canonical SMILES for 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline is CO[C@@H]1COCC[C@@H]1S(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline?
The InChIKey is AMMXJUXNUWMBRR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-17-10-7-18-5-4-11(10)19(15,16)12-6-8(14)2-3-9(12)13/h2-3,6,10-11H,4-5,7,14H2,1H3/t10-,11+/m1/s1.
What are the key properties of 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline?
4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline has a molecular weight of 305.78 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3R,4S)-3-methoxyoxan-4-yl]sulfonylaniline is sourced from PubChem (CID 141486480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).