N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide

C21H30N4O5S — CID 54649109

IUPACN-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide
SMILESCO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20-/m1/s1
InChIKeyRULZJLKRRRCHIA-FUHIMQAGSA-N
MW450.56 g/mol
LogP1.27
Rot. Bonds11

About N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide

N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide (PubChem CID 54649109) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide
PubChem CID54649109
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC NameN-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide
SMILESCO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20-/m1/s1
InChIKeyRULZJLKRRRCHIA-FUHIMQAGSA-N
XLogP1.27
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649063
N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649097
N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649272
3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
CID 54649093
1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
CID 54649187
N-[(2-methoxyphenyl)methyl]-N-methylpyrazine-2-carboxamide
CID 31234095
[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
CID 18075166
N-[(2-methoxy-3-pyridinyl)methyl]-N-methylpyrazine-2-carboxamide
CID 53184992
methyl 2-[benzyl(pyrazine-2-carbonyl)amino]propanoate
CID 119052947
N-hydroxy-N-methoxypyrazine-2-carboxamide
CID 54209854
ethyl 2-[propan-2-yl(pyrazine-2-carbonyl)amino]acetate
CID 54901193
N-[1-(2-hydroxyphenyl)ethyl]-N-methylpyrazine-2-carboxamide
CID 54913010

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide (CID 54649109) is N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide is CO[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is RULZJLKRRRCHIA-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20-/m1/s1.
What are the key properties of N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide?
N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 1.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).