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

C26H32N2O4S — CID 53105332

IUPAC2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCCC3)oc12
InChIInChI=1S/C26H32N2O4S/c1-5-28(21-13-9-8-10-14-21)33(30,31)25-19(3)18(2)17-22-20(4)23(32-24(22)25)26(29)27-15-11-6-7-12-16-27/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3
InChIKeyFLPCYUYMPOGKKH-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.59
Rot. Bonds5

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

2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide (PubChem CID 53105332) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide
PubChem CID53105332
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCCC3)oc12
InChIInChI=1S/C26H32N2O4S/c1-5-28(21-13-9-8-10-14-21)33(30,31)25-19(3)18(2)17-22-20(4)23(32-24(22)25)26(29)27-15-11-6-7-12-16-27/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3
InChIKeyFLPCYUYMPOGKKH-UHFFFAOYSA-N
XLogP5.59
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
2-(azepane-1-carbonyl)-N-(2-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105397
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
N-[(2-methoxyphenyl)methyl]-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105081
3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105213
N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
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
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide (CID 53105332) is 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCCCC3)oc12.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide?
The InChIKey is FLPCYUYMPOGKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-5-28(21-13-9-8-10-14-21)33(30,31)25-19(3)18(2)17-22-20(4)23(32-24(22)25)26(29)27-15-11-6-7-12-16-27/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3.
What are the key properties of 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide?
2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).