N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide

C15H22N2O3S2 — CID 96529077

IUPACN-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
SMILESCNS(=O)(=O)C[C@H]1CCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22N2O3S2/c1-16-22(19,20)10-12-6-4-8-17(12)15(18)14-9-11-5-2-3-7-13(11)21-14/h9,12,16H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyGHZGABIEQWSUQO-GFCCVEGCSA-N
MW342.49 g/mol
LogP1.78
Rot. Bonds4

About N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide

N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide (PubChem CID 96529077) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
PubChem CID96529077
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC NameN-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
SMILESCNS(=O)(=O)C[C@H]1CCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22N2O3S2/c1-16-22(19,20)10-12-6-4-8-17(12)15(18)14-9-11-5-2-3-7-13(11)21-14/h9,12,16H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyGHZGABIEQWSUQO-GFCCVEGCSA-N
XLogP1.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide with MolForge

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Related Compounds

[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 80677081
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94076044
3-amino-N-[[1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578898
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55307988
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
1-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71862043
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide?
The IUPAC name of N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide (CID 96529077) is N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide?
The canonical SMILES for N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide is CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide?
The InChIKey is GHZGABIEQWSUQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-16-22(19,20)10-12-6-4-8-17(12)15(18)14-9-11-5-2-3-7-13(11)21-14/h9,12,16H,2-8,10H2,1H3/t12-/m1/s1.
What are the key properties of N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide?
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide has a molecular weight of 342.49 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide is sourced from PubChem (CID 96529077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).