2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

C33H35N3O7S — CID 20602744

IUPAC2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
SMILESCCCCS(=O)(=O)NC1CCC(Oc2ccc3cc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1
InChIInChI=1S/C33H35N3O7S/c1-2-3-18-44(40,41)36-25-11-15-26(16-12-25)42-27-13-8-23-20-28(14-9-22(23)19-27)43-31-17-10-24(21-34-31)32(37)35-30-7-5-4-6-29(30)33(38)39/h4-10,13-14,17,19-21,25-26,36H,2-3,11-12,15-16,18H2,1H3,(H,35,37)(H,38,39)
InChIKeyGBBSUGFHRLZLPG-UHFFFAOYSA-N
MW617.72 g/mol
LogP6.39
Rot. Bonds12

About 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602744) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
PubChem CID20602744
Molecular FormulaC33H35N3O7S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Name2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
SMILESCCCCS(=O)(=O)NC1CCC(Oc2ccc3cc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1
InChIInChI=1S/C33H35N3O7S/c1-2-3-18-44(40,41)36-25-11-15-26(16-12-25)42-27-13-8-23-20-28(14-9-22(23)19-27)43-31-17-10-24(21-34-31)32(37)35-30-7-5-4-6-29(30)33(38)39/h4-10,13-14,17,19-21,25-26,36H,2-3,11-12,15-16,18H2,1H3,(H,35,37)(H,38,39)
InChIKeyGBBSUGFHRLZLPG-UHFFFAOYSA-N
XLogP6.39
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-[6-[4-(benzenesulfonamido)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602741
2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602737
2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602752
2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602725
2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602689
2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602663
2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602678
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602417
2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602754
2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602673
2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602270

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (CID 20602744) is 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is CCCCS(=O)(=O)NC1CCC(Oc2ccc3cc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)ccc3c2)CC1.
What is the InChIKey of 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is GBBSUGFHRLZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-2-3-18-44(40,41)36-25-11-15-26(16-12-25)42-27-13-8-23-20-28(14-9-22(23)19-27)43-31-17-10-24(21-34-31)32(37)35-30-7-5-4-6-29(30)33(38)39/h4-10,13-14,17,19-21,25-26,36H,2-3,11-12,15-16,18H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?
2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 617.72 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).