(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide

C14H19N5O3S — CID 164633805

IUPAC(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESC[C@H]1CCCN1S(=O)(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C14H19N5O3S/c1-11-4-3-9-18(11)23(21,22)16-12-5-7-13(8-6-12)19-14(20)17(2)10-15-19/h5-8,10-11,16H,3-4,9H2,1-2H3/t11-/m0/s1
InChIKeyOFFDXMIFQUESQR-NSHDSACASA-N
MW337.41 g/mol
LogP0.71
Rot. Bonds4

About (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide

(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 164633805) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID164633805
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide
SMILESC[C@H]1CCCN1S(=O)(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C14H19N5O3S/c1-11-4-3-9-18(11)23(21,22)16-12-5-7-13(8-6-12)19-14(20)17(2)10-15-19/h5-8,10-11,16H,3-4,9H2,1-2H3/t11-/m0/s1
InChIKeyOFFDXMIFQUESQR-NSHDSACASA-N
XLogP0.71
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide (CID 164633805) is (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide is C[C@H]1CCCN1S(=O)(=O)Nc1ccc(-n2ncn(C)c2=O)cc1.
What is the InChIKey of (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is OFFDXMIFQUESQR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-11-4-3-9-18(11)23(21,22)16-12-5-7-13(8-6-12)19-14(20)17(2)10-15-19/h5-8,10-11,16H,3-4,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide?
(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 337.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 164633805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).