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

C25H30N2O4S — CID 53105392

IUPAC2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)NCc2ccccc2)c1C
InChIInChI=1S/C25H30N2O4S/c1-17-15-21-19(3)22(25(28)27-13-9-4-5-10-14-27)31-23(21)24(18(17)2)32(29,30)26-16-20-11-7-6-8-12-20/h6-8,11-12,15,26H,4-5,9-10,13-14,16H2,1-3H3
InChIKeyOHRDGLBVCYELSA-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.85
Rot. Bonds5

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

2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (PubChem CID 53105392) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
PubChem CID53105392
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)NCc2ccccc2)c1C
InChIInChI=1S/C25H30N2O4S/c1-17-15-21-19(3)22(25(28)27-13-9-4-5-10-14-27)31-23(21)24(18(17)2)32(29,30)26-16-20-11-7-6-8-12-20/h6-8,11-12,15,26H,4-5,9-10,13-14,16H2,1-3H3
InChIKeyOHRDGLBVCYELSA-UHFFFAOYSA-N
XLogP4.85
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
CID 53105383
N-[(2-methoxyphenyl)methyl]-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105081
N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105127
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
CID 53105219
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
3,5,6-trimethyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105213
2-(azepane-1-carbonyl)-N-(2-methoxyphenyl)-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105397
2-(azepane-1-carbonyl)-N-ethyl-3,5,6-trimethyl-N-phenyl-1-benzofuran-7-sulfonamide
CID 53105332
azepan-1-yl-(3,5,6-trimethyl-7-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 53105345
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

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide (CID 53105392) is 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCCCCC3)oc2c(S(=O)(=O)NCc2ccccc2)c1C.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
The InChIKey is OHRDGLBVCYELSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17-15-21-19(3)22(25(28)27-13-9-4-5-10-14-27)31-23(21)24(18(17)2)32(29,30)26-16-20-11-7-6-8-12-20/h6-8,11-12,15,26H,4-5,9-10,13-14,16H2,1-3H3.
What are the key properties of 2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide?
2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide has a molecular weight of 454.59 g/mol, XLogP of 4.85, 5 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-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).