methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate

C19H26N2O6S — CID 86631214

IUPACmethyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(CCC(=C)CCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6S/c1-5-9-15(3)13-14-20(17(10-6-2)19(22)27-4)28(25,26)18-12-8-7-11-16(18)21(23)24/h6-8,11-12,17H,2-3,5,9-10,13-14H2,1,4H3/t17-/m0/s1
InChIKeyMOMZDDXRDMVTLP-KRWDZBQOSA-N
MW410.49 g/mol
LogP3.45
Rot. Bonds12

About methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate

methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate (PubChem CID 86631214) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
PubChem CID86631214
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Namemethyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(CCC(=C)CCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6S/c1-5-9-15(3)13-14-20(17(10-6-2)19(22)27-4)28(25,26)18-12-8-7-11-16(18)21(23)24/h6-8,11-12,17H,2-3,5,9-10,13-14H2,1,4H3/t17-/m0/s1
InChIKeyMOMZDDXRDMVTLP-KRWDZBQOSA-N
XLogP3.45
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
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CID 23649775
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 177407152
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate (CID 86631214) is methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate is C=CC[C@@H](C(=O)OC)N(CCC(=C)CCC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate?
The InChIKey is MOMZDDXRDMVTLP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-5-9-15(3)13-14-20(17(10-6-2)19(22)27-4)28(25,26)18-12-8-7-11-16(18)21(23)24/h6-8,11-12,17H,2-3,5,9-10,13-14H2,1,4H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate?
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate has a molecular weight of 410.49 g/mol, XLogP of 3.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 86631214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).