N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide

C18H27NO3S — CID 124734938

IUPACN-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
SMILESCC1(C)CCc2ccccc2[C@H](NC(=O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C18H27NO3S/c1-18(2)11-10-14-7-4-5-8-15(14)16(13-18)19-17(20)9-6-12-23(3,21)22/h4-5,7-8,16H,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyMVKGEKORGIICKK-MRXNPFEDSA-N
MW337.49 g/mol
LogP3.03
Rot. Bonds5

About N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide

N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide (PubChem CID 124734938) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
PubChem CID124734938
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC NameN-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
SMILESCC1(C)CCc2ccccc2[C@H](NC(=O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C18H27NO3S/c1-18(2)11-10-14-7-4-5-8-15(14)16(13-18)19-17(20)9-6-12-23(3,21)22/h4-5,7-8,16H,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyMVKGEKORGIICKK-MRXNPFEDSA-N
XLogP3.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
4-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 54924290
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 129432640
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylsulfonylpropanamide
CID 61366824
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]dodecanamide
CID 23624795
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 154849412
6-amino-N-(2,3-dihydro-1H-inden-1-yl)hexanamide
CID 43652067
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 103601650

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide?
The IUPAC name of N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide (CID 124734938) is N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide.
What is the SMILES notation for N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide?
The canonical SMILES for N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide is CC1(C)CCc2ccccc2[C@H](NC(=O)CCCS(C)(=O)=O)C1.
What is the InChIKey of N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide?
The InChIKey is MVKGEKORGIICKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2)11-10-14-7-4-5-8-15(14)16(13-18)19-17(20)9-6-12-23(3,21)22/h4-5,7-8,16H,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1.
What are the key properties of N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide?
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide has a molecular weight of 337.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 124734938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).