8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C25H26BrNO5S — CID 135310012

IUPAC8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCC(C)(O)COc1ccc(Br)c2c1CCCC2C(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H26BrNO5S/c1-25(2,29)15-32-21-14-13-20(26)23-18(21)10-6-11-19(23)24(28)27-33(30,31)22-12-5-8-16-7-3-4-9-17(16)22/h3-5,7-9,12-14,19,29H,6,10-11,15H2,1-2H3,(H,27,28)
InChIKeyLPMYYGDVFDACAG-UHFFFAOYSA-N
MW532.46 g/mol
LogP4.68
Rot. Bonds6

About 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide

8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 135310012) has the molecular formula C25H26BrNO5S and a molecular weight of 532.46 g/mol. Its IUPAC name is 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID135310012
Molecular FormulaC25H26BrNO5S
Molecular Weight532.46 g/mol
Exact Mass531.07
IUPAC Name8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCC(C)(O)COc1ccc(Br)c2c1CCCC2C(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H26BrNO5S/c1-25(2,29)15-32-21-14-13-20(26)23-18(21)10-6-11-19(23)24(28)27-33(30,31)22-12-5-8-16-7-3-4-9-17(16)22/h3-5,7-9,12-14,19,29H,6,10-11,15H2,1-2H3,(H,27,28)
InChIKeyLPMYYGDVFDACAG-UHFFFAOYSA-N
XLogP4.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-7-ethoxy-N-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309735
5,6-dimethoxy-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 135309963
5-methoxy-N-naphthalen-1-ylsulfonyl-8-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 135309977
(1R)-7-chloro-4-methoxy-N-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309697
methyl 7-methoxy-3-(naphthalen-1-ylsulfonylcarbamoyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 135310189
(4S)-8-cyclopentyl-5-methoxy-N-naphthalen-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 135313457
4,7-dimethoxy-N-quinolin-5-ylsulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135310046
(1R)-5-methoxy-N-(2-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 135309852
4-bromo-7-methoxy-N-(1-methylindazol-7-yl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309781
(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
CID 135313371
4-bromo-N-(2-methylphenyl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309885
(4S)-8-chloro-N-naphthalen-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 135313344

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 135310012) is 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CC(C)(O)COc1ccc(Br)c2c1CCCC2C(=O)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is LPMYYGDVFDACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5S/c1-25(2,29)15-32-21-14-13-20(26)23-18(21)10-6-11-19(23)24(28)27-33(30,31)22-12-5-8-16-7-3-4-9-17(16)22/h3-5,7-9,12-14,19,29H,6,10-11,15H2,1-2H3,(H,27,28).
What are the key properties of 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 532.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(2-hydroxy-2-methylpropoxy)-N-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 135310012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).