[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

C16H17N3O4S3 — CID 130344896

IUPAC[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C16H17N3O4S3/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3
InChIKeyXBZQYPKZYYYZFH-UHFFFAOYSA-N
MW411.53 g/mol
LogP1.84
Rot. Bonds5

About [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine

[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130344896) has the molecular formula C16H17N3O4S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130344896
Molecular FormulaC16H17N3O4S3
Molecular Weight411.53 g/mol
Exact Mass411.04
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C16H17N3O4S3/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3
InChIKeyXBZQYPKZYYYZFH-UHFFFAOYSA-N
XLogP1.84
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344895
US10807974, Example 77
CID 130344862
US10807974, Example 136
CID 130344872
US10807974, Example 127
CID 130345071
[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;trihydrochloride
CID 155554373
US10155727, Example 71
CID 118864180
4-[5-(ethylsulfonyl)-2-thienyl]-1-methyl-1H-pyrazole
CID 39736171
4-(1-Benzothiophen-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1-oxide
CID 126800372
(Z)-3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-en-1-amine
CID 135318449
[3-Fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium
CID 153118891
N-[2-(4-fluorophenyl)ethyl]-1-methyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350010
N-[(4-fluorophenyl)methyl]-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350325

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130344896) is [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is XBZQYPKZYYYZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S3/c1-19-10-11(9-18-19)14-7-13(4-5-15(14)25(2,20)21)26(22,23)16-6-3-12(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3.
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 411.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130344896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).