ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate

C20H23NO4S — CID 11003258

IUPACethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
SMILESC=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19(14-16(3)17-8-6-5-7-9-17)21-26(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyBPSWYQLAHOXXTO-IBGZPJMESA-N
MW373.47 g/mol
LogP3.31
Rot. Bonds8

About ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate

ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate (PubChem CID 11003258) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
PubChem CID11003258
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
SMILESC=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-4-25-20(22)19(14-16(3)17-8-6-5-7-9-17)21-26(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyBPSWYQLAHOXXTO-IBGZPJMESA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
1-{[(4-Methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 874931
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
methyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoylamino]-3-phenylpropanoate
CID 10717006

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate (CID 11003258) is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate is C=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate?
The InChIKey is BPSWYQLAHOXXTO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-25-20(22)19(14-16(3)17-8-6-5-7-9-17)21-26(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate?
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate has a molecular weight of 373.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate is sourced from PubChem (CID 11003258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).