N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C20H27N3O3S2 — CID 56807693

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2CN(C)C)s1
InChIInChI=1S/C20H27N3O3S2/c1-15-10-11-19(27-15)28(25,26)23-12-6-9-18(23)20(24)21-13-16-7-4-5-8-17(16)14-22(2)3/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,21,24)
InChIKeyFKMKYVGJPXZKEJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.59
Rot. Bonds7

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 56807693) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID56807693
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2CN(C)C)s1
InChIInChI=1S/C20H27N3O3S2/c1-15-10-11-19(27-15)28(25,26)23-12-6-9-18(23)20(24)21-13-16-7-4-5-8-17(16)14-22(2)3/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,21,24)
InChIKeyFKMKYVGJPXZKEJ-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
N-(2-amino-2-phenylethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 119528962
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46671481
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120943095
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60599558
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46478046
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 119647161
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 56807693) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2CN(C)C)s1.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FKMKYVGJPXZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-15-10-11-19(27-15)28(25,26)23-12-6-9-18(23)20(24)21-13-16-7-4-5-8-17(16)14-22(2)3/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,21,24).
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56807693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).