N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine

C23H30N2O4S2 — CID 22092518

IUPACN-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine
SMILESCN(CCN1CCCCC1)Cc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C23H30N2O4S2/c1-24(15-16-25-13-6-3-7-14-25)17-19-9-8-12-21-23(19)22(18-30(21,26)27)31(28,29)20-10-4-2-5-11-20/h2,4-5,8-12,22H,3,6-7,13-18H2,1H3
InChIKeyNGCHEKKEOBMNAR-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.91
Rot. Bonds7

About N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine

N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine (PubChem CID 22092518) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine
PubChem CID22092518
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC NameN-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine
SMILESCN(CCN1CCCCC1)Cc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C23H30N2O4S2/c1-24(15-16-25-13-6-3-7-14-25)17-19-9-8-12-21-23(19)22(18-30(21,26)27)31(28,29)20-10-4-2-5-11-20/h2,4-5,8-12,22H,3,6-7,13-18H2,1H3
InChIKeyNGCHEKKEOBMNAR-UHFFFAOYSA-N
XLogP2.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine?
The IUPAC name of N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine (CID 22092518) is N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine is CN(CCN1CCCCC1)Cc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine?
The InChIKey is NGCHEKKEOBMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-24(15-16-25-13-6-3-7-14-25)17-19-9-8-12-21-23(19)22(18-30(21,26)27)31(28,29)20-10-4-2-5-11-20/h2,4-5,8-12,22H,3,6-7,13-18H2,1H3.
What are the key properties of N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine?
N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine has a molecular weight of 462.64 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine is sourced from PubChem (CID 22092518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).