[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide

C9H16N4O2S2 — CID 138020133

IUPAC[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nsc(N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)n1
InChIInChI=1S/C9H16N4O2S2/c1-6-3-13(9-11-7(2)12-16-9)4-8(6)5-17(10,14)15/h6,8H,3-5H2,1-2H3,(H2,10,14,15)/t6-,8+/m1/s1
InChIKeyCXCYMWRTCWKCCX-SVRRBLITSA-N
MW276.39 g/mol
LogP0.21
Rot. Bonds3

About [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide

[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 138020133) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID138020133
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nsc(N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)n1
InChIInChI=1S/C9H16N4O2S2/c1-6-3-13(9-11-7(2)12-16-9)4-8(6)5-17(10,14)15/h6,8H,3-5H2,1-2H3,(H2,10,14,15)/t6-,8+/m1/s1
InChIKeyCXCYMWRTCWKCCX-SVRRBLITSA-N
XLogP0.21
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide (CID 138020133) is [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide is Cc1nsc(N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)n1.
What is the InChIKey of [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CXCYMWRTCWKCCX-SVRRBLITSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-6-3-13(9-11-7(2)12-16-9)4-8(6)5-17(10,14)15/h6,8H,3-5H2,1-2H3,(H2,10,14,15)/t6-,8+/m1/s1.
What are the key properties of [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide?
[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 276.39 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 138020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).