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

C31H32ClNO5S — CID 86695013

IUPACmethyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)C(C)C)cc2)c1C
InChIInChI=1S/C31H32ClNO5S/c1-20(2)33(19-22-6-12-27(37-4)13-7-22)39(35,36)28-14-9-23(10-15-28)31-21(3)25(17-30(34)38-5)16-24-8-11-26(32)18-29(24)31/h6-16,18,20H,17,19H2,1-5H3
InChIKeyLHODTXCWAYWUFG-UHFFFAOYSA-N
MW566.12 g/mol
LogP6.79
Rot. Bonds9

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

methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (PubChem CID 86695013) has the molecular formula C31H32ClNO5S and a molecular weight of 566.12 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
PubChem CID86695013
Molecular FormulaC31H32ClNO5S
Molecular Weight566.12 g/mol
Exact Mass565.17
IUPAC Namemethyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)C(C)C)cc2)c1C
InChIInChI=1S/C31H32ClNO5S/c1-20(2)33(19-22-6-12-27(37-4)13-7-22)39(35,36)28-14-9-23(10-15-28)31-21(3)25(17-30(34)38-5)16-24-8-11-26(32)18-29(24)31/h6-16,18,20H,17,19H2,1-5H3
InChIKeyLHODTXCWAYWUFG-UHFFFAOYSA-N
XLogP6.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate with MolForge

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Related Compounds

2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711446
methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695024
methyl 2-[4-[4-(diethylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86695020
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
methyl 2-[6-fluoro-4-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
CID 86695014
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132750175
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
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (CID 86695013) is methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)C(C)C)cc2)c1C.
What is the InChIKey of methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
The InChIKey is LHODTXCWAYWUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO5S/c1-20(2)33(19-22-6-12-27(37-4)13-7-22)39(35,36)28-14-9-23(10-15-28)31-21(3)25(17-30(34)38-5)16-24-8-11-26(32)18-29(24)31/h6-16,18,20H,17,19H2,1-5H3.
What are the key properties of methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?
methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate has a molecular weight of 566.12 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86695013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).