3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide

C21H22N2O6S3 — CID 138618978

IUPAC3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2cccc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIInChI=1S/C21H22N2O6S3/c1-29-16-5-8-18(9-6-16)31(25,26)12-11-23-21(24)15-3-2-4-19(13-15)32(27,28)20-10-7-17(14-22)30-20/h2-10,13H,11-12,14,22H2,1H3,(H,23,24)
InChIKeyKSTAEYLDKAPGNB-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.25
Rot. Bonds9

About 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide

3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide (PubChem CID 138618978) has the molecular formula C21H22N2O6S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide
PubChem CID138618978
Molecular FormulaC21H22N2O6S3
Molecular Weight494.62 g/mol
Exact Mass494.06
IUPAC Name3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2cccc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIInChI=1S/C21H22N2O6S3/c1-29-16-5-8-18(9-6-16)31(25,26)12-11-23-21(24)15-3-2-4-19(13-15)32(27,28)20-10-7-17(14-22)30-20/h2-10,13H,11-12,14,22H2,1H3,(H,23,24)
InChIKeyKSTAEYLDKAPGNB-UHFFFAOYSA-N
XLogP2.25
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide?
The IUPAC name of 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide (CID 138618978) is 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide.
What is the SMILES notation for 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide?
The canonical SMILES for 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide is COc1ccc(S(=O)(=O)CCNC(=O)c2cccc(S(=O)(=O)c3ccc(CN)s3)c2)cc1.
What is the InChIKey of 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide?
The InChIKey is KSTAEYLDKAPGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S3/c1-29-16-5-8-18(9-6-16)31(25,26)12-11-23-21(24)15-3-2-4-19(13-15)32(27,28)20-10-7-17(14-22)30-20/h2-10,13H,11-12,14,22H2,1H3,(H,23,24).
What are the key properties of 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide?
3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide has a molecular weight of 494.62 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-[2-(4-methoxyphenyl)sulfonylethyl]benzamide is sourced from PubChem (CID 138618978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).