methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate

C20H22ClNO6S2 — CID 21006226

IUPACmethyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO6S2/c1-28-20(23)17(11-14-5-3-2-4-6-14)22-18-12-29(24,25)13-19(18)30(26,27)16-9-7-15(21)8-10-16/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyCIQJFXKCKRWWSR-FHWLQOOXSA-N
MW471.98 g/mol
LogP1.65
Rot. Bonds7

About methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate (PubChem CID 21006226) has the molecular formula C20H22ClNO6S2 and a molecular weight of 471.98 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate
PubChem CID21006226
Molecular FormulaC20H22ClNO6S2
Molecular Weight471.98 g/mol
Exact Mass471.06
IUPAC Namemethyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO6S2/c1-28-20(23)17(11-14-5-3-2-4-6-14)22-18-12-29(24,25)13-19(18)30(26,27)16-9-7-15(21)8-10-16/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyCIQJFXKCKRWWSR-FHWLQOOXSA-N
XLogP1.65
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate
CID 58950150
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate (CID 21006226) is methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate?
The InChIKey is CIQJFXKCKRWWSR-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H22ClNO6S2/c1-28-20(23)17(11-14-5-3-2-4-6-14)22-18-12-29(24,25)13-19(18)30(26,27)16-9-7-15(21)8-10-16/h2-10,17-19,22H,11-13H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate has a molecular weight of 471.98 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 21006226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).