methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate

C19H27N3O7S2 — CID 86675012

IUPACmethyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCC#CCOc1ccc(S(=O)(=O)NC[C@@H](C(=O)OC)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H27N3O7S2/c1-4-5-14-29-16-6-8-17(9-7-16)31(26,27)20-15-18(19(23)28-2)21-10-12-22(13-11-21)30(3,24)25/h6-9,18,20H,10-15H2,1-3H3/t18-/m0/s1
InChIKeyGOIQGVKXHMYMQD-SFHVURJKSA-N
MW473.57 g/mol
LogP-0.51
Rot. Bonds9

About methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate

methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate (PubChem CID 86675012) has the molecular formula C19H27N3O7S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
PubChem CID86675012
Molecular FormulaC19H27N3O7S2
Molecular Weight473.57 g/mol
Exact Mass473.13
IUPAC Namemethyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
SMILESCC#CCOc1ccc(S(=O)(=O)NC[C@@H](C(=O)OC)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H27N3O7S2/c1-4-5-14-29-16-6-8-17(9-7-16)31(26,27)20-15-18(19(23)28-2)21-10-12-22(13-11-21)30(3,24)25/h6-9,18,20H,10-15H2,1-3H3/t18-/m0/s1
InChIKeyGOIQGVKXHMYMQD-SFHVURJKSA-N
XLogP-0.51
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 66870713
methyl (2S)-3-[[4-(cyclopropylmethoxy)phenyl]sulfonylamino]-2-morpholin-4-ylpropanoate
CID 67494631
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
CID 140602784
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
4-[3-[(4-hydroxyphenyl)sulfonylamino]-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylic acid
CID 66870567
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
methyl 3-[(4-hydroxyphenyl)sulfonylamino]-2-morpholin-4-ylpropanoate
CID 67494614
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
CID 71115422
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate (CID 86675012) is methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate is CC#CCOc1ccc(S(=O)(=O)NC[C@@H](C(=O)OC)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is GOIQGVKXHMYMQD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N3O7S2/c1-4-5-14-29-16-6-8-17(9-7-16)31(26,27)20-15-18(19(23)28-2)21-10-12-22(13-11-21)30(3,24)25/h6-9,18,20H,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate?
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 473.57 g/mol, XLogP of -0.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 86675012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).