5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine

C14H20N6O2S — CID 124943744

IUPAC5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine
SMILESNc1cnc(C[C@H]2CCCN(S(=O)(=O)c3cn[nH]c3)CC2)cn1
InChIInChI=1S/C14H20N6O2S/c15-14-10-16-12(7-17-14)6-11-2-1-4-20(5-3-11)23(21,22)13-8-18-19-9-13/h7-11H,1-6H2,(H2,15,17)(H,18,19)/t11-/m0/s1
InChIKeyBEUTXXGHJBDUFP-NSHDSACASA-N
MW336.42 g/mol
LogP0.82
Rot. Bonds4

About 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine

5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine (PubChem CID 124943744) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine
PubChem CID124943744
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine
SMILESNc1cnc(C[C@H]2CCCN(S(=O)(=O)c3cn[nH]c3)CC2)cn1
InChIInChI=1S/C14H20N6O2S/c15-14-10-16-12(7-17-14)6-11-2-1-4-20(5-3-11)23(21,22)13-8-18-19-9-13/h7-11H,1-6H2,(H2,15,17)(H,18,19)/t11-/m0/s1
InChIKeyBEUTXXGHJBDUFP-NSHDSACASA-N
XLogP0.82
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine?
The IUPAC name of 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine (CID 124943744) is 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine.
What is the SMILES notation for 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine?
The canonical SMILES for 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine is Nc1cnc(C[C@H]2CCCN(S(=O)(=O)c3cn[nH]c3)CC2)cn1.
What is the InChIKey of 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine?
The InChIKey is BEUTXXGHJBDUFP-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N6O2S/c15-14-10-16-12(7-17-14)6-11-2-1-4-20(5-3-11)23(21,22)13-8-18-19-9-13/h7-11H,1-6H2,(H2,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine?
5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine has a molecular weight of 336.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine is sourced from PubChem (CID 124943744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).