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

C24H27NO5S2 — CID 70165618

IUPACN-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(O)O)c1
InChIInChI=1S/C24H27NO5S2/c1-2-30-20-10-6-8-18(14-20)15-25-16-19-9-7-13-22-24(19)23(17-31(22,26)27)32(28,29)21-11-4-3-5-12-21/h3-14,23,25-27H,2,15-17H2,1H3
InChIKeyQSIYZWHZZGCGSJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.01
Rot. Bonds8

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

N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine (PubChem CID 70165618) has the molecular formula C24H27NO5S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
PubChem CID70165618
Molecular FormulaC24H27NO5S2
Molecular Weight473.62 g/mol
Exact Mass473.13
IUPAC NameN-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCOc1cccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(O)O)c1
InChIInChI=1S/C24H27NO5S2/c1-2-30-20-10-6-8-18(14-20)15-25-16-19-9-7-13-22-24(19)23(17-31(22,26)27)32(28,29)21-11-4-3-5-12-21/h3-14,23,25-27H,2,15-17H2,1H3
InChIKeyQSIYZWHZZGCGSJ-UHFFFAOYSA-N
XLogP5.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine (CID 70165618) is N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is CCOc1cccc(CNCc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(O)O)c1.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
The InChIKey is QSIYZWHZZGCGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S2/c1-2-30-20-10-6-8-18(14-20)15-25-16-19-9-7-13-22-24(19)23(17-31(22,26)27)32(28,29)21-11-4-3-5-12-21/h3-14,23,25-27H,2,15-17H2,1H3.
What are the key properties of N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine?
N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine has a molecular weight of 473.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 70165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).