N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C19H25N7O4S — CID 70662452

IUPACN-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C19H25N7O4S/c1-13-15(26-7-3-6-18(26)27)4-2-5-16(13)31(29,30)23-14(10-20)19(28)24-8-9-25-12-21-22-17(25)11-24/h2,4-5,12,14,23H,3,6-11,20H2,1H3/t14-/m0/s1
InChIKeyNELPBDWIGINWGF-AWEZNQCLSA-N
MW447.52 g/mol
LogP-0.64
Rot. Bonds6

About N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 70662452) has the molecular formula C19H25N7O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID70662452
Molecular FormulaC19H25N7O4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC NameN-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C19H25N7O4S/c1-13-15(26-7-3-6-18(26)27)4-2-5-16(13)31(29,30)23-14(10-20)19(28)24-8-9-25-12-21-22-17(25)11-24/h2,4-5,12,14,23H,3,6-11,20H2,1H3/t14-/m0/s1
InChIKeyNELPBDWIGINWGF-AWEZNQCLSA-N
XLogP-0.64
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 70662452) is N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CN)C(=O)N1CCn2cnnc2C1.
What is the InChIKey of N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is NELPBDWIGINWGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O4S/c1-13-15(26-7-3-6-18(26)27)4-2-5-16(13)31(29,30)23-14(10-20)19(28)24-8-9-25-12-21-22-17(25)11-24/h2,4-5,12,14,23H,3,6-11,20H2,1H3/t14-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).