2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide

C25H30N2O5S — CID 53105317

IUPAC2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCCC4)oc23)cc1
InChIInChI=1S/C25H30N2O5S/c1-16-15-21-18(3)22(25(28)27-13-7-5-6-8-14-27)32-23(21)24(17(16)2)33(29,30)26-19-9-11-20(31-4)12-10-19/h9-12,15,26H,5-8,13-14H2,1-4H3
InChIKeyJBSJUJNNZYVEEC-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.18
Rot. Bonds5

About 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide

2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (PubChem CID 53105317) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
PubChem CID53105317
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCCC4)oc23)cc1
InChIInChI=1S/C25H30N2O5S/c1-16-15-21-18(3)22(25(28)27-13-7-5-6-8-14-27)32-23(21)24(17(16)2)33(29,30)26-19-9-11-20(31-4)12-10-19/h9-12,15,26H,5-8,13-14H2,1-4H3
InChIKeyJBSJUJNNZYVEEC-UHFFFAOYSA-N
XLogP5.18
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
2-(azepane-1-carbonyl)-N-(2-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105397
N-(3-chloro-4-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105090
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
N-(3-bromophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105105
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105310
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105052
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105283
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

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (CID 53105317) is 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is COc1ccc(NS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCCC4)oc23)cc1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The InChIKey is JBSJUJNNZYVEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-16-15-21-18(3)22(25(28)27-13-7-5-6-8-14-27)32-23(21)24(17(16)2)33(29,30)26-19-9-11-20(31-4)12-10-19/h9-12,15,26H,5-8,13-14H2,1-4H3.
What are the key properties of 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide has a molecular weight of 470.59 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).