3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid

C22H26N2O5S — CID 56866633

IUPAC3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid
SMILESNCC1Cc2cc(-c3cc(C(=O)O)cc(S(=O)(=O)N4CCCCCC4)c3)ccc2O1
InChIInChI=1S/C22H26N2O5S/c23-14-19-11-17-9-15(5-6-21(17)29-19)16-10-18(22(25)26)13-20(12-16)30(27,28)24-7-3-1-2-4-8-24/h5-6,9-10,12-13,19H,1-4,7-8,11,14,23H2,(H,25,26)
InChIKeyCBIRQTZFFXAHNZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.88
Rot. Bonds5

About 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid

3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid (PubChem CID 56866633) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid
PubChem CID56866633
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid
SMILESNCC1Cc2cc(-c3cc(C(=O)O)cc(S(=O)(=O)N4CCCCCC4)c3)ccc2O1
InChIInChI=1S/C22H26N2O5S/c23-14-19-11-17-9-15(5-6-21(17)29-19)16-10-18(22(25)26)13-20(12-16)30(27,28)24-7-3-1-2-4-8-24/h5-6,9-10,12-13,19H,1-4,7-8,11,14,23H2,(H,25,26)
InChIKeyCBIRQTZFFXAHNZ-UHFFFAOYSA-N
XLogP2.88
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
CID 54531475
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56880235
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
(6,7-dimethyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 82166543
5-(azepan-1-ylsulfonyl)-N-[2-(oxan-4-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70985408

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid?
The IUPAC name of 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid (CID 56866633) is 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid is NCC1Cc2cc(-c3cc(C(=O)O)cc(S(=O)(=O)N4CCCCCC4)c3)ccc2O1.
What is the InChIKey of 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid?
The InChIKey is CBIRQTZFFXAHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c23-14-19-11-17-9-15(5-6-21(17)29-19)16-10-18(22(25)26)13-20(12-16)30(27,28)24-7-3-1-2-4-8-24/h5-6,9-10,12-13,19H,1-4,7-8,11,14,23H2,(H,25,26).
What are the key properties of 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid?
3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid is sourced from PubChem (CID 56866633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).