N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide

C21H20N2O2S2 — CID 3874820

IUPACN-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCc3csc4ccccc34)cccc12
InChIInChI=1S/C21H20N2O2S2/c1-23(2)19-10-5-9-18-17(19)8-6-12-21(18)27(24,25)22-13-15-14-26-20-11-4-3-7-16(15)20/h3-12,14,22H,13H2,1-2H3
InChIKeyUTWZCCMSIUHCSZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.60
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide

N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 3874820) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID3874820
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCc3csc4ccccc34)cccc12
InChIInChI=1S/C21H20N2O2S2/c1-23(2)19-10-5-9-18-17(19)8-6-12-21(18)27(24,25)22-13-15-14-26-20-11-4-3-7-16(15)20/h3-12,14,22H,13H2,1-2H3
InChIKeyUTWZCCMSIUHCSZ-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide (CID 3874820) is N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCc3csc4ccccc34)cccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is UTWZCCMSIUHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-23(2)19-10-5-9-18-17(19)8-6-12-21(18)27(24,25)22-13-15-14-26-20-11-4-3-7-16(15)20/h3-12,14,22H,13H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide?
N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 396.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 3874820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).