1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride

C23H26ClNO5S2 — CID 70008039

IUPAC1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1ccccc1CNCc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.Cl
InChIInChI=1S/C23H25NO5S2.ClH/c1-29-20-12-6-5-8-17(20)14-24-15-18-9-7-13-21-23(18)22(16-30(21,25)26)31(27,28)19-10-3-2-4-11-19;/h2-13,22,24-26H,14-16H2,1H3;1H
InChIKeyYFZVHUXDXXGLMV-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.04
Rot. Bonds7

About 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride

1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 70008039) has the molecular formula C23H26ClNO5S2 and a molecular weight of 496.05 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID70008039
Molecular FormulaC23H26ClNO5S2
Molecular Weight496.05 g/mol
Exact Mass495.09
IUPAC Name1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1ccccc1CNCc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.Cl
InChIInChI=1S/C23H25NO5S2.ClH/c1-29-20-12-6-5-8-17(20)14-24-15-18-9-7-13-21-23(18)22(16-30(21,25)26)31(27,28)19-10-3-2-4-11-19;/h2-13,22,24-26H,14-16H2,1H3;1H
InChIKeyYFZVHUXDXXGLMV-UHFFFAOYSA-N
XLogP5.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride (CID 70008039) is 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride is COc1ccccc1CNCc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.Cl.
What is the InChIKey of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is YFZVHUXDXXGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S2.ClH/c1-29-20-12-6-5-8-17(20)14-24-15-18-9-7-13-21-23(18)22(16-30(21,25)26)31(27,28)19-10-3-2-4-11-19;/h2-13,22,24-26H,14-16H2,1H3;1H.
What are the key properties of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride?
1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 496.05 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 70008039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).