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

C16H17N3O4S3 — CID 130344862

IUPAC[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1
InChIInChI=1S/C16H17N3O4S3/c1-19-10-12(9-18-19)11-5-14(25(2,20)21)7-15(6-11)26(22,23)16-4-3-13(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3
InChIKeyFRVLHLFCOVBQIV-UHFFFAOYSA-N
MW411.53 g/mol
LogP1.84
Rot. Bonds5

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

[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130344862) has the molecular formula C16H17N3O4S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130344862
Molecular FormulaC16H17N3O4S3
Molecular Weight411.53 g/mol
Exact Mass411.04
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1
InChIInChI=1S/C16H17N3O4S3/c1-19-10-12(9-18-19)11-5-14(25(2,20)21)7-15(6-11)26(22,23)16-4-3-13(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3
InChIKeyFRVLHLFCOVBQIV-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

CID 130345110
CID 130345110
[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344895
[5-[3-(1-Methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155525579
US10807974, Example 136
CID 130344872
US10807974, Example 81
CID 130344896
[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345070
US10807974, Example 127
CID 130345071
US10807974, Example 116
CID 130358315
US10155727, Example 71
CID 118864180
1-phenyl-N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)methanesulfonamide
CID 71808164
1-methyl-N-{[5-(thiophen-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-sulfonamide
CID 91630717
4-[5-(ethylsulfonyl)-2-thienyl]-1-methyl-1H-pyrazole
CID 39736171

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130344862) is [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is FRVLHLFCOVBQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S3/c1-19-10-12(9-18-19)11-5-14(25(2,20)21)7-15(6-11)26(22,23)16-4-3-13(8-17)24-16/h3-7,9-10H,8,17H2,1-2H3.
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(1-methylpyrazol-4-yl)-5-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)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130344862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).