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

C17H22ClNO4S2 — CID 70009145

IUPAC1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.Cl
InChIInChI=1S/C17H21NO4S2.ClH/c1-18(2)11-13-7-6-10-15-17(13)16(12-23(15,19)20)24(21,22)14-8-4-3-5-9-14;/h3-10,16,19-20H,11-12H2,1-2H3;1H
InChIKeyRZOYHOBJZAOQES-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.81
Rot. Bonds4

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

1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 70009145) has the molecular formula C17H22ClNO4S2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID70009145
Molecular FormulaC17H22ClNO4S2
Molecular Weight403.95 g/mol
Exact Mass403.07
IUPAC Name1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O.Cl
InChIInChI=1S/C17H21NO4S2.ClH/c1-18(2)11-13-7-6-10-15-17(13)16(12-23(15,19)20)24(21,22)14-8-4-3-5-9-14;/h3-10,16,19-20H,11-12H2,1-2H3;1H
InChIKeyRZOYHOBJZAOQES-UHFFFAOYSA-N
XLogP3.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride (CID 70009145) is 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride is CN(C)Cc1cccc2c1C(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,N-dimethylmethanamine;hydrochloride?
The InChIKey is RZOYHOBJZAOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2.ClH/c1-18(2)11-13-7-6-10-15-17(13)16(12-23(15,19)20)24(21,22)14-8-4-3-5-9-14;/h3-10,16,19-20H,11-12H2,1-2H3;1H.
What are the key properties of 1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride?
1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 70009145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).