3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

C26H34N2O4S — CID 133187817

IUPAC3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1
InChIInChI=1S/C26H34N2O4S/c1-3-26(4-2)19-23(22-14-7-8-15-24(22)32-26)27-25(29)20-12-11-13-21(18-20)33(30,31)28-16-9-5-6-10-17-28/h7-8,11-15,18,23H,3-6,9-10,16-17,19H2,1-2H3,(H,27,29)
InChIKeyCLMAOJFRIJMDAK-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.06
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (PubChem CID 133187817) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
PubChem CID133187817
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCCC1(CC)CC(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1
InChIInChI=1S/C26H34N2O4S/c1-3-26(4-2)19-23(22-14-7-8-15-24(22)32-26)27-25(29)20-12-11-13-21(18-20)33(30,31)28-16-9-5-6-10-17-28/h7-8,11-15,18,23H,3-6,9-10,16-17,19H2,1-2H3,(H,27,29)
InChIKeyCLMAOJFRIJMDAK-UHFFFAOYSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 100518184
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 100624225
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996
3-pyrrolidin-1-ylsulfonyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132668424
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 100712005
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 132672578
4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100581872
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 100665145
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 133210025

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide (CID 133187817) is 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is CCC1(CC)CC(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
The InChIKey is CLMAOJFRIJMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-3-26(4-2)19-23(22-14-7-8-15-24(22)32-26)27-25(29)20-12-11-13-21(18-20)33(30,31)28-16-9-5-6-10-17-28/h7-8,11-15,18,23H,3-6,9-10,16-17,19H2,1-2H3,(H,27,29).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide has a molecular weight of 470.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide is sourced from PubChem (CID 133187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).