N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide

C17H23N3O9S2 — CID 4841437

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O9S2/c1-18(13-4-9-30(24,25)12-13)17(21)11-29-16-3-2-14(10-15(16)20(22)23)31(26,27)19-5-7-28-8-6-19/h2-3,10,13H,4-9,11-12H2,1H3
InChIKeyKSKNYZLDZDAPNL-UHFFFAOYSA-N
MW477.52 g/mol
LogP-0.36
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide (PubChem CID 4841437) has the molecular formula C17H23N3O9S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
PubChem CID4841437
Molecular FormulaC17H23N3O9S2
Molecular Weight477.52 g/mol
Exact Mass477.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O9S2/c1-18(13-4-9-30(24,25)12-13)17(21)11-29-16-3-2-14(10-15(16)20(22)23)31(26,27)19-5-7-28-8-6-19/h2-3,10,13H,4-9,11-12H2,1H3
InChIKeyKSKNYZLDZDAPNL-UHFFFAOYSA-N
XLogP-0.36
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide (CID 4841437) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide is CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide?
The InChIKey is KSKNYZLDZDAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O9S2/c1-18(13-4-9-30(24,25)12-13)17(21)11-29-16-3-2-14(10-15(16)20(22)23)31(26,27)19-5-7-28-8-6-19/h2-3,10,13H,4-9,11-12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide has a molecular weight of 477.52 g/mol, XLogP of -0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 4841437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).