4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid

C24H27ClN2O5S2 — CID 23106433

IUPAC4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2cc(Cl)c(C)cc2OCc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C24H27ClN2O5S2/c1-14(2)11-27(34(30,31)24-26-17(5)13-33-24)21-10-20(25)16(4)9-22(21)32-12-19-7-6-18(23(28)29)8-15(19)3/h6-10,13-14H,11-12H2,1-5H3,(H,28,29)
InChIKeyMODYELFKQSKTDV-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.85
Rot. Bonds9

About 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid

4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 23106433) has the molecular formula C24H27ClN2O5S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid
PubChem CID23106433
Molecular FormulaC24H27ClN2O5S2
Molecular Weight523.08 g/mol
Exact Mass522.10
IUPAC Name4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2cc(Cl)c(C)cc2OCc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C24H27ClN2O5S2/c1-14(2)11-27(34(30,31)24-26-17(5)13-33-24)21-10-20(25)16(4)9-22(21)32-12-19-7-6-18(23(28)29)8-15(19)3/h6-10,13-14H,11-12H2,1-5H3,(H,28,29)
InChIKeyMODYELFKQSKTDV-UHFFFAOYSA-N
XLogP5.85
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid (CID 23106433) is 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid is Cc1csc(S(=O)(=O)N(CC(C)C)c2cc(Cl)c(C)cc2OCc2ccc(C(=O)O)cc2C)n1.
What is the InChIKey of 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid?
The InChIKey is MODYELFKQSKTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S2/c1-14(2)11-27(34(30,31)24-26-17(5)13-33-24)21-10-20(25)16(4)9-22(21)32-12-19-7-6-18(23(28)29)8-15(19)3/h6-10,13-14H,11-12H2,1-5H3,(H,28,29).
What are the key properties of 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid?
4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 523.08 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-methyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 23106433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).