[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate

C21H21N3O4S — CID 8942953

IUPAC[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C21H21N3O4S/c1-14-6-5-7-17(10-14)29(26,27)24-20(21(25)28-15(2)12-22)11-16-13-23-19-9-4-3-8-18(16)19/h3-10,13,15,20,23-24H,11H2,1-2H3/t15-,20+/m1/s1
InChIKeySFYYJOKPGOBLSO-QRWLVFNGSA-N
MW411.48 g/mol
LogP2.82
Rot. Bonds7

About [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate

[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 8942953) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID8942953
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H](C)C#N)c1
InChIInChI=1S/C21H21N3O4S/c1-14-6-5-7-17(10-14)29(26,27)24-20(21(25)28-15(2)12-22)11-16-13-23-19-9-4-3-8-18(16)19/h3-10,13,15,20,23-24H,11H2,1-2H3/t15-,20+/m1/s1
InChIKeySFYYJOKPGOBLSO-QRWLVFNGSA-N
XLogP2.82
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
CID 9180260
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
CID 67589664
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 10767330
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate (CID 8942953) is [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate is Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H](C)C#N)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is SFYYJOKPGOBLSO-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-6-5-7-17(10-14)29(26,27)24-20(21(25)28-15(2)12-22)11-16-13-23-19-9-4-3-8-18(16)19/h3-10,13,15,20,23-24H,11H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate?
[(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 411.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8942953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).