N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H21ClFN3O5S — CID 134285186

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C)CS(=O)(=O)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C21H21ClFN3O5S/c1-11-16(18(27)20(29)25-21(2)9-32(30,31)10-21)15-4-3-7-26(15)17(11)19(28)24-12-5-6-14(23)13(22)8-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeySDJHYHWSPXKRPO-UHFFFAOYSA-N
MW481.93 g/mol
LogP2.27
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285186) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285186
Molecular FormulaC21H21ClFN3O5S
Molecular Weight481.93 g/mol
Exact Mass481.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C)CS(=O)(=O)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C21H21ClFN3O5S/c1-11-16(18(27)20(29)25-21(2)9-32(30,31)10-21)15-4-3-7-26(15)17(11)19(28)24-12-5-6-14(23)13(22)8-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeySDJHYHWSPXKRPO-UHFFFAOYSA-N
XLogP2.27
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285186) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C)CS(=O)(=O)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is SDJHYHWSPXKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S/c1-11-16(18(27)20(29)25-21(2)9-32(30,31)10-21)15-4-3-7-26(15)17(11)19(28)24-12-5-6-14(23)13(22)8-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).