[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine

C18H16ClNO4S3 — CID 130358093

IUPAC[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1
InChIInChI=1S/C18H16ClNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyBWXFWGJYXOWCOQ-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.76
Rot. Bonds5

About [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine

[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (PubChem CID 130358093) has the molecular formula C18H16ClNO4S3 and a molecular weight of 441.98 g/mol. Its IUPAC name is [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
PubChem CID130358093
Molecular FormulaC18H16ClNO4S3
Molecular Weight441.98 g/mol
Exact Mass440.99
IUPAC Name[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1
InChIInChI=1S/C18H16ClNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyBWXFWGJYXOWCOQ-UHFFFAOYSA-N
XLogP3.76
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct365623
CID 130345035
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344958
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345158
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345159
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
1-[5-(benzenesulfonyl)-4-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728086
US10807974, Example 61
CID 130345284
[5-(3-Ethyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344949
US10807974, Example 120
CID 130344950
[5-(3-Methylsulfonyl-4-phenylphenyl)sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345113
US10807974, Example 129
CID 130345114

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (CID 130358093) is [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1.
What is the InChIKey of [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The InChIKey is BWXFWGJYXOWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3.
What are the key properties of [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
[3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine has a molecular weight of 441.98 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).