ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate

C22H28ClFNO5PS — CID 143514025

IUPACethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate
SMILESCC.CC[C@H](N[C@H]1COc2c(P)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C20H22ClFNO5PS.C2H6/c1-3-14(20(24)27-2)23-15-10-28-18-16(29)9-8-13(22)17(18)19(15)30(25,26)12-6-4-11(21)5-7-12;1-2/h4-9,14-15,19,23H,3,10,29H2,1-2H3;1-2H3/t14-,15-,19?;/m0./s1
InChIKeyIZRCPCVUJNLBSI-YXNXRPHQSA-N
MW503.96 g/mol
LogP3.82
Rot. Bonds6

About ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate

ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate (PubChem CID 143514025) has the molecular formula C22H28ClFNO5PS and a molecular weight of 503.96 g/mol. Its IUPAC name is ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate
PubChem CID143514025
Molecular FormulaC22H28ClFNO5PS
Molecular Weight503.96 g/mol
Exact Mass503.11
IUPAC Nameethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate
SMILESCC.CC[C@H](N[C@H]1COc2c(P)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C20H22ClFNO5PS.C2H6/c1-3-14(20(24)27-2)23-15-10-28-18-16(29)9-8-13(22)17(18)19(15)30(25,26)12-6-4-11(21)5-7-12;1-2/h4-9,14-15,19,23H,3,10,29H2,1-2H3;1-2H3/t14-,15-,19?;/m0./s1
InChIKeyIZRCPCVUJNLBSI-YXNXRPHQSA-N
XLogP3.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate?
The IUPAC name of ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate (CID 143514025) is ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate.
What is the SMILES notation for ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate?
The canonical SMILES for ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate is CC.CC[C@H](N[C@H]1COc2c(P)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate?
The InChIKey is IZRCPCVUJNLBSI-YXNXRPHQSA-N. The full InChI is InChI=1S/C20H22ClFNO5PS.C2H6/c1-3-14(20(24)27-2)23-15-10-28-18-16(29)9-8-13(22)17(18)19(15)30(25,26)12-6-4-11(21)5-7-12;1-2/h4-9,14-15,19,23H,3,10,29H2,1-2H3;1-2H3/t14-,15-,19?;/m0./s1.
What are the key properties of ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate?
ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate has a molecular weight of 503.96 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-2-[[(3S)-4-(4-chlorophenyl)sulfonyl-5-fluoro-8-phosphanyl-3,4-dihydro-2H-chromen-3-yl]amino]butanoate is sourced from PubChem (CID 143514025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).