3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane

C18H24N8O2S2 — CID 157460188

IUPAC3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCNC2)cc1-c1cnc(N)c(-n2cncn2)n1.S
InChIInChI=1S/C18H22N8O2S.H2S/c1-12-2-3-14(29(27,28)24-8-13-4-5-20-7-13)6-15(12)16-9-22-17(19)18(25-16)26-11-21-10-23-26;/h2-3,6,9-11,13,20,24H,4-5,7-8H2,1H3,(H2,19,22);1H2/t13-;/m0./s1
InChIKeyBTVDRTRDMHXXEW-ZOWNYOTGSA-N
MW448.58 g/mol
LogP0.62
Rot. Bonds6

About 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane (PubChem CID 157460188) has the molecular formula C18H24N8O2S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane.

Molecular Properties

Compound Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane
PubChem CID157460188
Molecular FormulaC18H24N8O2S2
Molecular Weight448.58 g/mol
Exact Mass448.15
IUPAC Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCNC2)cc1-c1cnc(N)c(-n2cncn2)n1.S
InChIInChI=1S/C18H22N8O2S.H2S/c1-12-2-3-14(29(27,28)24-8-13-4-5-20-7-13)6-15(12)16-9-22-17(19)18(25-16)26-11-21-10-23-26;/h2-3,6,9-11,13,20,24H,4-5,7-8H2,1H3,(H2,19,22);1H2/t13-;/m0./s1
InChIKeyBTVDRTRDMHXXEW-ZOWNYOTGSA-N
XLogP0.62
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
CID 126570016
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 126569996
1-[[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]methyl]cyclopropane-1-carboxamide
CID 126570051
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 126570064
[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate
CID 142611466
5-[5-(3,3-difluoropiperidin-1-yl)sulfonyl-2-methylphenyl]-3-(1,2,4-triazol-1-yl)pyrazin-2-amine
CID 126570050
N-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]acetamide;2,2,2-trifluoroacetic acid
CID 155210391
3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 118470797
2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
CID 155210381
3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470885
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane?
The IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane (CID 157460188) is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane.
What is the SMILES notation for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane?
The canonical SMILES for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane is Cc1ccc(S(=O)(=O)NC[C@H]2CCNC2)cc1-c1cnc(N)c(-n2cncn2)n1.S.
What is the InChIKey of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane?
The InChIKey is BTVDRTRDMHXXEW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H22N8O2S.H2S/c1-12-2-3-14(29(27,28)24-8-13-4-5-20-7-13)6-15(12)16-9-22-17(19)18(25-16)26-11-21-10-23-26;/h2-3,6,9-11,13,20,24H,4-5,7-8H2,1H3,(H2,19,22);1H2/t13-;/m0./s1.
What are the key properties of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane?
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane has a molecular weight of 448.58 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane is sourced from PubChem (CID 157460188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).