N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide

C22H24N2O2S2 — CID 16718917

IUPACN-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide
SMILESCC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1
InChIInChI=1S/C22H24N2O2S2/c1-15-12-16-8-9-17(13-20(16)18(15)10-11-24(2)3)23-28(25,26)22-14-27-21-7-5-4-6-19(21)22/h4-9,13-14,23H,10-12H2,1-3H3
InChIKeyXWXCMQFSARGQNK-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.98
Rot. Bonds6

About N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide

N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide (PubChem CID 16718917) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide
PubChem CID16718917
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC NameN-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide
SMILESCC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1
InChIInChI=1S/C22H24N2O2S2/c1-15-12-16-8-9-17(13-20(16)18(15)10-11-24(2)3)23-28(25,26)22-14-27-21-7-5-4-6-19(21)22/h4-9,13-14,23H,10-12H2,1-3H3
InChIKeyXWXCMQFSARGQNK-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide (CID 16718917) is N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide is CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide?
The InChIKey is XWXCMQFSARGQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-15-12-16-8-9-17(13-20(16)18(15)10-11-24(2)3)23-28(25,26)22-14-27-21-7-5-4-6-19(21)22/h4-9,13-14,23H,10-12H2,1-3H3.
What are the key properties of N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide?
N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide has a molecular weight of 412.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 16718917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).