N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide

C19H19ClF3N3O5S — CID 157094610

IUPACN-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide
SMILESO=C(C1=CC(C(F)(F)F)=NC1)N(CCC1CCS(=O)(=O)C1)Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C19H19ClF3N3O5S/c20-17-13(2-1-3-15(17)26(28)29)10-25(6-4-12-5-7-32(30,31)11-12)18(27)14-8-16(24-9-14)19(21,22)23/h1-3,8,12H,4-7,9-11H2
InChIKeyUTWXWGYTXDCVFJ-UHFFFAOYSA-N
MW493.89 g/mol
LogP3.34
Rot. Bonds7

About N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide

N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide (PubChem CID 157094610) has the molecular formula C19H19ClF3N3O5S and a molecular weight of 493.89 g/mol. Its IUPAC name is N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide
PubChem CID157094610
Molecular FormulaC19H19ClF3N3O5S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC NameN-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide
SMILESO=C(C1=CC(C(F)(F)F)=NC1)N(CCC1CCS(=O)(=O)C1)Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C19H19ClF3N3O5S/c20-17-13(2-1-3-15(17)26(28)29)10-25(6-4-12-5-7-32(30,31)11-12)18(27)14-8-16(24-9-14)19(21,22)23/h1-3,8,12H,4-7,9-11H2
InChIKeyUTWXWGYTXDCVFJ-UHFFFAOYSA-N
XLogP3.34
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
CID 107350912
N-(4-chloro-3-nitrophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222854
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide (CID 157094610) is N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide is O=C(C1=CC(C(F)(F)F)=NC1)N(CCC1CCS(=O)(=O)C1)Cc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide?
The InChIKey is UTWXWGYTXDCVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O5S/c20-17-13(2-1-3-15(17)26(28)29)10-25(6-4-12-5-7-32(30,31)11-12)18(27)14-8-16(24-9-14)19(21,22)23/h1-3,8,12H,4-7,9-11H2.
What are the key properties of N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide?
N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide has a molecular weight of 493.89 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-nitrophenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-(trifluoromethyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 157094610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).