2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

C23H22ClNO4S — CID 71680626

IUPAC2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27)
InChIKeyPQLNRVQDMVECQP-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.88
Rot. Bonds5

About 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (PubChem CID 71680626) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
PubChem CID71680626
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27)
InChIKeyPQLNRVQDMVECQP-UHFFFAOYSA-N
XLogP4.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{6-Chloro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711380
[6-Chloro-4-(4-diethylsulfamoyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711381
{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
{4-[1-(2-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71572193
{4-[1-(3-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604043
{4-[1-(4-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604044
{4-[1-(3,5-Dichloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604110
2-[6-Chloro-4-[4-(cyclohexylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711327
[4-(4-Benzylsulfamoyl-phenyl)-6-chloro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711384
2-[6-Chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
CID 71711385
[4-(4-Diethylsulfamoyl-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711511
2-[6-Chloro-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
CID 71711572

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (CID 71680626) is 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The InChIKey is PQLNRVQDMVECQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27).
What are the key properties of 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid has a molecular weight of 443.95 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71680626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).