2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid

C30H30ClNO5S — CID 71711446

IUPAC2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C30H30ClNO5S/c1-19(2)32(18-21-5-11-26(37-4)12-6-21)38(35,36)27-13-8-22(9-14-27)30-20(3)24(16-29(33)34)15-23-7-10-25(31)17-28(23)30/h5-15,17,19H,16,18H2,1-4H3,(H,33,34)
InChIKeyLFOFIUHAIJLWJO-UHFFFAOYSA-N
MW552.09 g/mol
LogP6.70
Rot. Bonds9

About 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid

2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711446) has the molecular formula C30H30ClNO5S and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711446
Molecular FormulaC30H30ClNO5S
Molecular Weight552.09 g/mol
Exact Mass551.15
IUPAC Name2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C30H30ClNO5S/c1-19(2)32(18-21-5-11-26(37-4)12-6-21)38(35,36)27-13-8-22(9-14-27)30-20(3)24(16-29(33)34)15-23-7-10-25(31)17-28(23)30/h5-15,17,19H,16,18H2,1-4H3,(H,33,34)
InChIKeyLFOFIUHAIJLWJO-UHFFFAOYSA-N
XLogP6.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695013
methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695024
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132750175
methyl 2-[4-[4-(diethylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86695020
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753882
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711446) is 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid is COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(-c3c(C)c(CC(=O)O)cc4ccc(Cl)cc34)cc2)cc1.
What is the InChIKey of 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is LFOFIUHAIJLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO5S/c1-19(2)32(18-21-5-11-26(37-4)12-6-21)38(35,36)27-13-8-22(9-14-27)30-20(3)24(16-29(33)34)15-23-7-10-25(31)17-28(23)30/h5-15,17,19H,16,18H2,1-4H3,(H,33,34).
What are the key properties of 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 552.09 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).