2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

C32H31N3O7S — CID 20602689

IUPAC2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCC(Oc3ccc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)cc3)CC2)cc1
InChIInChI=1S/C32H31N3O7S/c1-21-6-17-27(18-7-21)43(39,40)35-23-9-11-24(12-10-23)41-25-13-15-26(16-14-25)42-30-19-8-22(20-33-30)31(36)34-29-5-3-2-4-28(29)32(37)38/h2-8,13-20,23-24,35H,9-12H2,1H3,(H,34,36)(H,37,38)
InChIKeySJNMLLAYHUWXOS-UHFFFAOYSA-N
MW601.68 g/mol
LogP5.80
Rot. Bonds10

About 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602689) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
PubChem CID20602689
Molecular FormulaC32H31N3O7S
Molecular Weight601.68 g/mol
Exact Mass601.19
IUPAC Name2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCC(Oc3ccc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)cc3)CC2)cc1
InChIInChI=1S/C32H31N3O7S/c1-21-6-17-27(18-7-21)43(39,40)35-23-9-11-24(12-10-23)41-25-13-15-26(16-14-25)42-30-19-8-22(20-33-30)31(36)34-29-5-3-2-4-28(29)32(37)38/h2-8,13-20,23-24,35H,9-12H2,1H3,(H,34,36)(H,37,38)
InChIKeySJNMLLAYHUWXOS-UHFFFAOYSA-N
XLogP5.80
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid with MolForge

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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-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602663
2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602265
2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602744
2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602678
2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602673
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-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602270
3-(cyclopropylsulfamoyl)-N-[6-(4-methylphenoxy)-3-pyridinyl]benzamide
CID 55787755
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (CID 20602689) is 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is Cc1ccc(S(=O)(=O)NC2CCC(Oc3ccc(Oc4ccc(C(=O)Nc5ccccc5C(=O)O)cn4)cc3)CC2)cc1.
What is the InChIKey of 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is SJNMLLAYHUWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7S/c1-21-6-17-27(18-7-21)43(39,40)35-23-9-11-24(12-10-23)41-25-13-15-26(16-14-25)42-30-19-8-22(20-33-30)31(36)34-29-5-3-2-4-28(29)32(37)38/h2-8,13-20,23-24,35H,9-12H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?
2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 601.68 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).