dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate

C21H28N2O8S — CID 135080136

IUPACdimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
SMILESC=CCN(CCCCC(CC=C)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O8S/c1-5-13-21(19(24)30-3,20(25)31-4)14-9-10-16-22(15-6-2)32(28,29)18-12-8-7-11-17(18)23(26)27/h5-8,11-12H,1-2,9-10,13-16H2,3-4H3
InChIKeyPOYIGVJWDDLWDL-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.85
Rot. Bonds14

About dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate

dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate (PubChem CID 135080136) has the molecular formula C21H28N2O8S and a molecular weight of 468.53 g/mol. Its IUPAC name is dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
PubChem CID135080136
Molecular FormulaC21H28N2O8S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Namedimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
SMILESC=CCN(CCCCC(CC=C)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O8S/c1-5-13-21(19(24)30-3,20(25)31-4)14-9-10-16-22(15-6-2)32(28,29)18-12-8-7-11-17(18)23(26)27/h5-8,11-12H,1-2,9-10,13-16H2,3-4H3
InChIKeyPOYIGVJWDDLWDL-UHFFFAOYSA-N
XLogP2.85
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
CID 102195203
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate (CID 135080136) is dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate is C=CCN(CCCCC(CC=C)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate?
The InChIKey is POYIGVJWDDLWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8S/c1-5-13-21(19(24)30-3,20(25)31-4)14-9-10-16-22(15-6-2)32(28,29)18-12-8-7-11-17(18)23(26)27/h5-8,11-12H,1-2,9-10,13-16H2,3-4H3.
What are the key properties of dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate has a molecular weight of 468.53 g/mol, XLogP of 2.85, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 135080136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).