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

C24H26F2N2O4S — CID 53105310

IUPAC2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C24H26F2N2O4S/c1-14-12-18-16(3)21(24(29)28-10-6-4-5-7-11-28)32-22(18)23(15(14)2)33(30,31)27-20-13-17(25)8-9-19(20)26/h8-9,12-13,27H,4-7,10-11H2,1-3H3
InChIKeyOYKMYHQHRVOPPL-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.45
Rot. Bonds4

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

2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (PubChem CID 53105310) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
PubChem CID53105310
Molecular FormulaC24H26F2N2O4S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C24H26F2N2O4S/c1-14-12-18-16(3)21(24(29)28-10-6-4-5-7-11-28)32-22(18)23(15(14)2)33(30,31)27-20-13-17(25)8-9-19(20)26/h8-9,12-13,27H,4-7,10-11H2,1-3H3
InChIKeyOYKMYHQHRVOPPL-UHFFFAOYSA-N
XLogP5.45
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-fluorophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105093
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105126
N-(5-chloro-2-methylphenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105052
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
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-(4-methoxyphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105118
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
N-(3-fluoro-4-methylphenyl)-3,5,6-trimethyl-2-(morpholine-4-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105283
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-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (CID 53105310) is 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)Nc2cc(F)ccc2F)c1C.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The InChIKey is OYKMYHQHRVOPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c1-14-12-18-16(3)21(24(29)28-10-6-4-5-7-11-28)32-22(18)23(15(14)2)33(30,31)27-20-13-17(25)8-9-19(20)26/h8-9,12-13,27H,4-7,10-11H2,1-3H3.
What are the key properties of 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide has a molecular weight of 476.55 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(2,5-difluorophenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).