N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide

C34H35N3O5S — CID 10232342

IUPACN-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
SMILESO=C(NC1CCCC1)c1ccccc1S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O
InChIInChI=1S/C34H35N3O5S/c38-30-15-8-14-26-27(30)17-18-31(42-32(21-37-20-19-35-23-37)24-9-2-1-3-10-24)29(26)22-43(40,41)33-16-7-6-13-28(33)34(39)36-25-11-4-5-12-25/h1-3,6-7,9-10,13,16-20,23,25,32H,4-5,8,11-12,14-15,21-22H2,(H,36,39)
InChIKeyZQMIIZYQYUSRAF-UHFFFAOYSA-N
MW597.74 g/mol
LogP5.87
Rot. Bonds10

About N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide

N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide (PubChem CID 10232342) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
PubChem CID10232342
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
SMILESO=C(NC1CCCC1)c1ccccc1S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O
InChIInChI=1S/C34H35N3O5S/c38-30-15-8-14-26-27(30)17-18-31(42-32(21-37-20-19-35-23-37)24-9-2-1-3-10-24)29(26)22-43(40,41)33-16-7-6-13-28(33)34(39)36-25-11-4-5-12-25/h1-3,6-7,9-10,13,16-20,23,25,32H,4-5,8,11-12,14-15,21-22H2,(H,36,39)
InChIKeyZQMIIZYQYUSRAF-UHFFFAOYSA-N
XLogP5.87
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324659
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10205453
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10115053
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935
2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 22324785
6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 87972817
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828740

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide (CID 10232342) is N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide is O=C(NC1CCCC1)c1ccccc1S(=O)(=O)Cc1c(OC(Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide?
The InChIKey is ZQMIIZYQYUSRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c38-30-15-8-14-26-27(30)17-18-31(42-32(21-37-20-19-35-23-37)24-9-2-1-3-10-24)29(26)22-43(40,41)33-16-7-6-13-28(33)34(39)36-25-11-4-5-12-25/h1-3,6-7,9-10,13,16-20,23,25,32H,4-5,8,11-12,14-15,21-22H2,(H,36,39).
What are the key properties of N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide?
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide has a molecular weight of 597.74 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide is sourced from PubChem (CID 10232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).