2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide

C18H16N6O3S2 — CID 58655892

IUPAC2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3[nH]nc4nccnc34)cs2)c1
InChIInChI=1S/C18H16N6O3S2/c1-29(26,27)24-13-4-2-3-11(7-13)8-14(25)21-15-9-12(10-28-15)16-17-18(23-22-16)20-6-5-19-17/h2-7,9-10,24H,8H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyFIJRYEGSVFKXTA-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide

2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide (PubChem CID 58655892) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide
PubChem CID58655892
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3[nH]nc4nccnc34)cs2)c1
InChIInChI=1S/C18H16N6O3S2/c1-29(26,27)24-13-4-2-3-11(7-13)8-14(25)21-15-9-12(10-28-15)16-17-18(23-22-16)20-6-5-19-17/h2-7,9-10,24H,8H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyFIJRYEGSVFKXTA-UHFFFAOYSA-N
XLogP2.63
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(methanesulfonamido)phenyl]-N-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]acetamide
CID 11704626
2-(3-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)thiophen-2-yl]acetamide
CID 70669208
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
2-[3-(2-aminopropan-2-ylsulfonyl)phenyl]-N-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]acetamide
CID 70858790
2-(3-methoxyphenyl)-N-[4-(2-methyl-4-pyridinyl)thiophen-2-yl]acetamide
CID 24831039
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 24568361
2-(4-ethylsulfonylphenyl)-N-[4-(2-phenylmethoxy-3-pyridinyl)thiophen-2-yl]acetamide
CID 134812587
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
2-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]acetic acid
CID 155918517
N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 103597323

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide?
The IUPAC name of 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide (CID 58655892) is 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide.
What is the SMILES notation for 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide?
The canonical SMILES for 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide is CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3[nH]nc4nccnc34)cs2)c1.
What is the InChIKey of 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide?
The InChIKey is FIJRYEGSVFKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-29(26,27)24-13-4-2-3-11(7-13)8-14(25)21-15-9-12(10-28-15)16-17-18(23-22-16)20-6-5-19-17/h2-7,9-10,24H,8H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide?
2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide has a molecular weight of 428.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)phenyl]-N-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)thiophen-2-yl]acetamide is sourced from PubChem (CID 58655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).