1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C17H18Cl2N2O4S — CID 56582169

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O4S/c18-14-6-5-12(9-15(14)19)11-26(23,24)21-7-1-4-16(21)17(22)20-10-13-3-2-8-25-13/h2-3,5-6,8-9,16H,1,4,7,10-11H2,(H,20,22)
InChIKeyIPBIXTLFKYPGLD-UHFFFAOYSA-N
MW417.31 g/mol
LogP3.20
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 56582169) has the molecular formula C17H18Cl2N2O4S and a molecular weight of 417.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID56582169
Molecular FormulaC17H18Cl2N2O4S
Molecular Weight417.31 g/mol
Exact Mass416.04
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O4S/c18-14-6-5-12(9-15(14)19)11-26(23,24)21-7-1-4-16(21)17(22)20-10-13-3-2-8-25-13/h2-3,5-6,8-9,16H,1,4,7,10-11H2,(H,20,22)
InChIKeyIPBIXTLFKYPGLD-UHFFFAOYSA-N
XLogP3.20
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56581849
1-(2-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 55598353
(2R)-1-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1084870
1-[(3,4-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 53284623
N-(furan-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4881632
(2S)-N-(furan-2-ylmethyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 51035281
(2S)-1-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774108
1-(2-bromo-5-chlorobenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858029
1-(3-chloro-4-cyanophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86805093
(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95607935
methyl 4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023574
N-(furan-2-ylmethyl)-1-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 86805078

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 56582169) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1ccco1)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IPBIXTLFKYPGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O4S/c18-14-6-5-12(9-15(14)19)11-26(23,24)21-7-1-4-16(21)17(22)20-10-13-3-2-8-25-13/h2-3,5-6,8-9,16H,1,4,7,10-11H2,(H,20,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 417.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56582169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).