N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide

C13H20N2O2S2 — CID 44578317

IUPACN-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide
SMILESCSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S2/c1-18-13-6-4-3-5-11(13)10-15(19(2,16)17)12-7-8-14-9-12/h3-6,12,14H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBUJVJHVEEOZSIE-LBPRGKRZSA-N
MW300.45 g/mol
LogP1.53
Rot. Bonds5

About N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide

N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide (PubChem CID 44578317) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide
PubChem CID44578317
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC NameN-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide
SMILESCSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O
InChIInChI=1S/C13H20N2O2S2/c1-18-13-6-4-3-5-11(13)10-15(19(2,16)17)12-7-8-14-9-12/h3-6,12,14H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyBUJVJHVEEOZSIE-LBPRGKRZSA-N
XLogP1.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(2-(Methylsulfonyl)phenyl)-1-phenylethyl)piperazine
CID 44414684
Benzo(b)thiophene, 3-(2-aminoethylamino)-2-chloro-, 1,1,-dioxide
CID 38338
Benzo(b)thiophene, 2-chloro-3-((5-(diethylamino)-2-pentyl)amino)-, 1,1-dioxide
CID 43973
[(2-Methanesulfonylphenyl)methyl](methyl)amine
CID 23563477
N-[3-(2-phenylpyrrolidin-1-yl)propyl]methanesulfonamide
CID 47077875
N-{1-[4-(methylsulfonyl)phenyl]propyl}cyclopentanamine
CID 50982811
2-[(4-Methylsulfanylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56665487
2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 178293514
3-(Methylamino)-2,3-dihydro-1lambda6-benzothiophene-1,1-dione hydrochloride
CID 71756980
N-{1-Benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-YL}ethane-1-sulfonamide
CID 91922841
1-[(1S)-1-(diethylsulfamoylamino)ethyl]-4-methylsulfonylbenzene
CID 31080492
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-1-(3-methylthiophen-2-yl)ethanamine
CID 75515455

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide (CID 44578317) is N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide is CSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O.
What is the InChIKey of N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BUJVJHVEEOZSIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-18-13-6-4-3-5-11(13)10-15(19(2,16)17)12-7-8-14-9-12/h3-6,12,14H,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide?
N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfanylphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 44578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).