[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine

C15H15N3O4S3 — CID 130345071

IUPAC[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C15H15N3O4S3/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15/h2-6,8-9H,7,16H2,1H3,(H,17,18)
InChIKeyMMUCXFDHUJKQEA-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.83
Rot. Bonds5

About [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine

[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345071) has the molecular formula C15H15N3O4S3 and a molecular weight of 397.50 g/mol. Its IUPAC name is [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345071
Molecular FormulaC15H15N3O4S3
Molecular Weight397.50 g/mol
Exact Mass397.02
IUPAC Name[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C15H15N3O4S3/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15/h2-6,8-9H,7,16H2,1H3,(H,17,18)
InChIKeyMMUCXFDHUJKQEA-UHFFFAOYSA-N
XLogP1.83
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10807974, Example 77
CID 130344862
US10807974, Example 81
CID 130344896
[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345070
4-[5-(ethylsulfonyl)-2-thienyl]-3-methyl-1H-pyrazole
CID 122557475
4-(3-trifluoromethanesulfonylphenyl)-1H-pyrazole
CID 165634998
3-{3-[5-(ethylsulfonyl)-2-thienyl]phenyl}-1H-pyrazole
CID 29029725
2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole
CID 44604349
4-(methylsulfonylmethyl)-5-thiophen-2-yl-1H-pyrazole
CID 57269472
2-methyl-N-[5-(1H-pyrazol-4-yl)thiophen-3-yl]benzenesulfonamide
CID 67299069
5-(3-methylsulfonylphenyl)-4-pentyl-1H-pyrazole
CID 69408175
N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide
CID 88583971
4-(5-pent-2-en-2-ylthiophen-2-yl)-1H-pyrazole
CID 123860533

Frequently Asked Questions

What is the IUPAC name of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130345071) is [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is MMUCXFDHUJKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3/c1-24(19,20)13-4-10(11-8-17-18-9-11)5-14(6-13)25(21,22)15-3-2-12(7-16)23-15/h2-6,8-9H,7,16H2,1H3,(H,17,18).
What are the key properties of [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 397.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methylsulfonyl-5-(1H-pyrazol-4-yl)phenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).