2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid

C20H23N3O7S — CID 175228715

IUPAC2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C2CCCN(S(=O)(=O)c3ccc(O)cc3)CC2)cc1O
InChIInChI=1S/C20H23N3O7S/c24-15-3-5-16(6-4-15)31(29,30)23-8-1-2-13(7-9-23)14-10-17(25)19(21-11-14)20(28)22-12-18(26)27/h3-6,10-11,13,24-25H,1-2,7-9,12H2,(H,22,28)(H,26,27)
InChIKeyKUXMMLKISDGRSZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.27
Rot. Bonds6

About 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 175228715) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID175228715
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C2CCCN(S(=O)(=O)c3ccc(O)cc3)CC2)cc1O
InChIInChI=1S/C20H23N3O7S/c24-15-3-5-16(6-4-15)31(29,30)23-8-1-2-13(7-9-23)14-10-17(25)19(21-11-14)20(28)22-12-18(26)27/h3-6,10-11,13,24-25H,1-2,7-9,12H2,(H,22,28)(H,26,27)
InChIKeyKUXMMLKISDGRSZ-UHFFFAOYSA-N
XLogP1.27
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
CID 175228728
2-[[4-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carbonyl]amino]acetic acid
CID 171355035
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
2-[[5-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylpyridine-2-carbonyl]amino]acetate
CID 172675764
potassium 2-[[5-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylpyridine-2-carbonyl]amino]acetate
CID 171351632
2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
CID 171357412
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
N-[[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 102736733
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid (CID 175228715) is 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C2CCCN(S(=O)(=O)c3ccc(O)cc3)CC2)cc1O.
What is the InChIKey of 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is KUXMMLKISDGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c24-15-3-5-16(6-4-15)31(29,30)23-8-1-2-13(7-9-23)14-10-17(25)19(21-11-14)20(28)22-12-18(26)27/h3-6,10-11,13,24-25H,1-2,7-9,12H2,(H,22,28)(H,26,27).
What are the key properties of 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 449.49 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[1-(4-hydroxyphenyl)sulfonylazepan-4-yl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175228715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).