3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane

C20H25N5O3S2 — CID 161344874

IUPAC3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
SMILESCc1cc(-c2nc(-c3cc(S(=O)(=O)NC[C@H](C)O)ccc3C)cnc2N)ccn1.S
InChIInChI=1S/C20H23N5O3S.H2S/c1-12-4-5-16(29(27,28)24-10-14(3)26)9-17(12)18-11-23-20(21)19(25-18)15-6-7-22-13(2)8-15;/h4-9,11,14,24,26H,10H2,1-3H3,(H2,21,23);1H2/t14-;/m0./s1
InChIKeyVNDVBAMFYYCZPR-UQKRIMTDSA-N
MW447.59 g/mol
LogP2.18
Rot. Bonds6

About 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane

3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane (PubChem CID 161344874) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
PubChem CID161344874
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
SMILESCc1cc(-c2nc(-c3cc(S(=O)(=O)NC[C@H](C)O)ccc3C)cnc2N)ccn1.S
InChIInChI=1S/C20H23N5O3S.H2S/c1-12-4-5-16(29(27,28)24-10-14(3)26)9-17(12)18-11-23-20(21)19(25-18)15-6-7-22-13(2)8-15;/h4-9,11,14,24,26H,10H2,1-3H3,(H2,21,23);1H2/t14-;/m0./s1
InChIKeyVNDVBAMFYYCZPR-UQKRIMTDSA-N
XLogP2.18
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane?
The IUPAC name of 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane (CID 161344874) is 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane?
The canonical SMILES for 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane is Cc1cc(-c2nc(-c3cc(S(=O)(=O)NC[C@H](C)O)ccc3C)cnc2N)ccn1.S.
What is the InChIKey of 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane?
The InChIKey is VNDVBAMFYYCZPR-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H23N5O3S.H2S/c1-12-4-5-16(29(27,28)24-10-14(3)26)9-17(12)18-11-23-20(21)19(25-18)15-6-7-22-13(2)8-15;/h4-9,11,14,24,26H,10H2,1-3H3,(H2,21,23);1H2/t14-;/m0./s1.
What are the key properties of 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane?
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane has a molecular weight of 447.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane is sourced from PubChem (CID 161344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).