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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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).