[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride

C18H18ClNO4S3 — CID 130345113

IUPAC[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1-c1ccccc1.Cl
InChIInChI=1S/C18H17NO4S3.ClH/c1-25(20,21)17-11-15(8-9-16(17)13-5-3-2-4-6-13)26(22,23)18-10-7-14(12-19)24-18;/h2-11H,12,19H2,1H3;1H
InChIKeyFOWKCCDNAIWJAR-UHFFFAOYSA-N
MW444.00 g/mol
LogP3.53
Rot. Bonds5

About [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride

[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 130345113) has the molecular formula C18H18ClNO4S3 and a molecular weight of 444.00 g/mol. Its IUPAC name is [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID130345113
Molecular FormulaC18H18ClNO4S3
Molecular Weight444.00 g/mol
Exact Mass443.01
IUPAC Name[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1-c1ccccc1.Cl
InChIInChI=1S/C18H17NO4S3.ClH/c1-25(20,21)17-11-15(8-9-16(17)13-5-3-2-4-6-13)26(22,23)18-10-7-14(12-19)24-18;/h2-11H,12,19H2,1H3;1H
InChIKeyFOWKCCDNAIWJAR-UHFFFAOYSA-N
XLogP3.53
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 130345113) is [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride is CS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1-c1ccccc1.Cl.
What is the InChIKey of [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is FOWKCCDNAIWJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S3.ClH/c1-25(20,21)17-11-15(8-9-16(17)13-5-3-2-4-6-13)26(22,23)18-10-7-14(12-19)24-18;/h2-11H,12,19H2,1H3;1H.
What are the key properties of [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 444.00 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).