4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid

C20H22N4O6S2 — CID 23508277

IUPAC4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3ncn[nH]3)C(=O)O)cc2)cc1
InChIInChI=1S/C20H22N4O6S2/c1-30-16-6-2-13(3-7-16)14-4-8-17(9-5-14)32(28,29)24-18(19(26)27)10-15(25)11-31-20-21-12-22-23-20/h2-9,12,15,18,24-25H,10-11H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNZYMUEIQHCFHAY-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.76
Rot. Bonds11

About 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid

4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid (PubChem CID 23508277) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid
PubChem CID23508277
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3ncn[nH]3)C(=O)O)cc2)cc1
InChIInChI=1S/C20H22N4O6S2/c1-30-16-6-2-13(3-7-16)14-4-8-17(9-5-14)32(28,29)24-18(19(26)27)10-15(25)11-31-20-21-12-22-23-20/h2-9,12,15,18,24-25H,10-11H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNZYMUEIQHCFHAY-UHFFFAOYSA-N
XLogP1.76
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid with MolForge

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Related Compounds

4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-2-ylsulfanylpentanoic acid
CID 23508234
5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid
CID 23508245
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-3-yloxypentanoic acid
CID 18532985
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
(2R)-4-fluoro-2-[(4-methoxyphenyl)sulfonylamino]pent-4-enoic acid
CID 89120204
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
(2S)-N-(4-methoxyphenyl)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 41023427
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid?
The IUPAC name of 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid (CID 23508277) is 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid?
The canonical SMILES for 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3ncn[nH]3)C(=O)O)cc2)cc1.
What is the InChIKey of 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid?
The InChIKey is NZYMUEIQHCFHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-30-16-6-2-13(3-7-16)14-4-8-17(9-5-14)32(28,29)24-18(19(26)27)10-15(25)11-31-20-21-12-22-23-20/h2-9,12,15,18,24-25H,10-11H2,1H3,(H,26,27)(H,21,22,23).
What are the key properties of 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid?
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid has a molecular weight of 478.55 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 23508277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).