4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C16H24N6O2S — CID 59531825

IUPAC4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1nc(CNC[C@@H]2CCCN2C)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H24N6O2S/c1-12-19-16(11-18-10-14-4-3-9-21(14)2)22(20-12)13-5-7-15(8-6-13)25(17,23)24/h5-8,14,18H,3-4,9-11H2,1-2H3,(H2,17,23,24)/t14-/m0/s1
InChIKeyUQBJZAABWYXMNY-AWEZNQCLSA-N
MW364.48 g/mol
LogP0.41
Rot. Bonds6

About 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59531825) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59531825
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1nc(CNC[C@@H]2CCCN2C)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C16H24N6O2S/c1-12-19-16(11-18-10-14-4-3-9-21(14)2)22(20-12)13-5-7-15(8-6-13)25(17,23)24/h5-8,14,18H,3-4,9-11H2,1-2H3,(H2,17,23,24)/t14-/m0/s1
InChIKeyUQBJZAABWYXMNY-AWEZNQCLSA-N
XLogP0.41
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
CID 95141083
1-(1-methylpyrrolidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 106025646
4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59531769
4-[[(1-methylpiperidin-3-yl)methylamino]methyl]benzenesulfonamide
CID 62655230
N-[(5-methyl-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 115698907
N-[(2-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103844959
4-[5-(4-bromophenyl)-3-methyl-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150664
N-[(3,4-dimethylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626307
4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
CID 113357812
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025024
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59531825) is 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is Cc1nc(CNC[C@@H]2CCCN2C)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is UQBJZAABWYXMNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-12-19-16(11-18-10-14-4-3-9-21(14)2)22(20-12)13-5-7-15(8-6-13)25(17,23)24/h5-8,14,18H,3-4,9-11H2,1-2H3,(H2,17,23,24)/t14-/m0/s1.
What are the key properties of 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 364.48 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[[[(2S)-1-methylpyrrolidin-2-yl]methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).