3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

C24H30N2O4S2 — CID 53105213

IUPAC3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccsc1CCNS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C24H30N2O4S2/c1-15-9-13-31-20(15)8-10-25-32(28,29)23-17(3)16(2)14-19-18(4)21(30-22(19)23)24(27)26-11-6-5-7-12-26/h9,13-14,25H,5-8,10-12H2,1-4H3
InChIKeyRRRCMZZQWNHAFF-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.88
Rot. Bonds6

About 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105213) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
PubChem CID53105213
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC Name3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
SMILESCc1ccsc1CCNS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12
InChIInChI=1S/C24H30N2O4S2/c1-15-9-13-31-20(15)8-10-25-32(28,29)23-17(3)16(2)14-19-18(4)21(30-22(19)23)24(27)26-11-6-5-7-12-26/h9,13-14,25H,5-8,10-12H2,1-4H3
InChIKeyRRRCMZZQWNHAFF-UHFFFAOYSA-N
XLogP4.88
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084846
3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 95084830
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
N-[(2-methoxyphenyl)methyl]-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105081
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105052
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105317
N-(3-bromophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105105

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (CID 53105213) is 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is Cc1ccsc1CCNS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCC3)oc12.
What is the InChIKey of 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
The InChIKey is RRRCMZZQWNHAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-15-9-13-31-20(15)8-10-25-32(28,29)23-17(3)16(2)14-19-18(4)21(30-22(19)23)24(27)26-11-6-5-7-12-26/h9,13-14,25H,5-8,10-12H2,1-4H3.
What are the key properties of 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?
3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 474.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).