2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid

C24H24ClNO7S — CID 56595313

IUPAC2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C24H24ClNO7S/c1-16(2)34(30,31)22-13-17(4-7-20(22)24(29)26-9-11-32-12-10-26)3-5-18-14-19(25)6-8-21(18)33-15-23(27)28/h4,6-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28)
InChIKeyKXNWIHWRTRUHNW-UHFFFAOYSA-N
MW505.98 g/mol
LogP2.86
Rot. Bonds6

About 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid (PubChem CID 56595313) has the molecular formula C24H24ClNO7S and a molecular weight of 505.98 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
PubChem CID56595313
Molecular FormulaC24H24ClNO7S
Molecular Weight505.98 g/mol
Exact Mass505.10
IUPAC Name2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C24H24ClNO7S/c1-16(2)34(30,31)22-13-17(4-7-20(22)24(29)26-9-11-32-12-10-26)3-5-18-14-19(25)6-8-21(18)33-15-23(27)28/h4,6-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28)
InChIKeyKXNWIHWRTRUHNW-UHFFFAOYSA-N
XLogP2.86
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
CID 58522011
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[4-chloro-2-[[5-chloro-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]methyl]phenoxy]acetic acid
CID 11990630
2-[4-chloro-2-(1-hydroxyethyl)phenoxy]-1-morpholin-4-ylethanone
CID 62074602
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 78931421
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-(5,5-dihydroxydibenzothiophen-3-yl)ethynyl]phenoxy]acetic acid
CID 67008464
2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
CID 11530882
[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 18404856
2-[2-chloro-4-[4-(1-morpholin-4-ylethyl)phenyl]phenoxy]acetic acid
CID 122558845
5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-N-propylbenzenesulfonamide
CID 5306904

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid (CID 56595313) is 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid is CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCOCC1.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is KXNWIHWRTRUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO7S/c1-16(2)34(30,31)22-13-17(4-7-20(22)24(29)26-9-11-32-12-10-26)3-5-18-14-19(25)6-8-21(18)33-15-23(27)28/h4,6-8,13-14,16H,9-12,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 505.98 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).