1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone

C21H25N3O7S — CID 4800672

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h4-6,12-13H,1,7-11,14H2,2-3H3
InChIKeyYEGMCFLQRWQTFJ-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.48
Rot. Bonds9

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone (PubChem CID 4800672) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
PubChem CID4800672
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C21H25N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h4-6,12-13H,1,7-11,14H2,2-3H3
InChIKeyYEGMCFLQRWQTFJ-UHFFFAOYSA-N
XLogP2.48
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone (CID 4800672) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone is C=CCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
The InChIKey is YEGMCFLQRWQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-4-7-23-15(2)12-18(16(23)3)20(25)14-31-21-6-5-17(13-19(21)24(26)27)32(28,29)22-8-10-30-11-9-22/h4-6,12-13H,1,7-11,14H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone has a molecular weight of 463.51 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 4800672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).