N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

C18H28N2O5S — CID 43033680

IUPACN-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1OCCC
InChIInChI=1S/C18H28N2O5S/c1-4-11-24-16-9-8-14(13-17(16)25-12-5-2)19-18(21)15-7-6-10-20(15)26(3,22)23/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,19,21)
InChIKeyJNOKOCKCLWKEJY-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.63
Rot. Bonds9

About N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide

N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 43033680) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID43033680
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC NameN-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1OCCC
InChIInChI=1S/C18H28N2O5S/c1-4-11-24-16-9-8-14(13-17(16)25-12-5-2)19-18(21)15-7-6-10-20(15)26(3,22)23/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,19,21)
InChIKeyJNOKOCKCLWKEJY-UHFFFAOYSA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dipropoxyphenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 55544635
N-(3,4-dipropoxyphenyl)cyclobutanecarboxamide
CID 78779732
(2S)-N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidine-2-carboxamide
CID 131937126
1-methylsulfonyl-N-[3-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 46419731
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
(2R)-N-(6-methoxy-3-pyridinyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39898332
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 131893969
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
N-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 87026032
N-(3,4-dipropoxyphenyl)oxane-4-carboxamide
CID 78800774
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 43033680) is N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is CCCOc1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1OCCC.
What is the InChIKey of N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is JNOKOCKCLWKEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-4-11-24-16-9-8-14(13-17(16)25-12-5-2)19-18(21)15-7-6-10-20(15)26(3,22)23/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,19,21).
What are the key properties of N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dipropoxyphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 43033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).