2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid

C31H37N3O7S — CID 20601913

IUPAC2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1cc(OC2CCC(NS(=O)(=O)N(C)C)CC2)c(C)cc1Oc1ccc(CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H37N3O7S/c1-20-18-29(41-25-15-11-23(12-16-25)33-42(38,39)34(3)4)21(2)17-28(20)40-24-13-9-22(10-14-24)19-30(35)32-27-8-6-5-7-26(27)31(36)37/h5-10,13-14,17-18,23,25,33H,11-12,15-16,19H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyHAJHRXFRJPZOQG-UHFFFAOYSA-N
MW595.72 g/mol
LogP5.06
Rot. Bonds11

About 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601913) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601913
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1cc(OC2CCC(NS(=O)(=O)N(C)C)CC2)c(C)cc1Oc1ccc(CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H37N3O7S/c1-20-18-29(41-25-15-11-23(12-16-25)33-42(38,39)34(3)4)21(2)17-28(20)40-24-13-9-22(10-14-24)19-30(35)32-27-8-6-5-7-26(27)31(36)37/h5-10,13-14,17-18,23,25,33H,11-12,15-16,19H2,1-4H3,(H,32,35)(H,36,37)
InChIKeyHAJHRXFRJPZOQG-UHFFFAOYSA-N
XLogP5.06
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20602771
2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602265
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601913) is 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid is Cc1cc(OC2CCC(NS(=O)(=O)N(C)C)CC2)c(C)cc1Oc1ccc(CC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is HAJHRXFRJPZOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-20-18-29(41-25-15-11-23(12-16-25)33-42(38,39)34(3)4)21(2)17-28(20)40-24-13-9-22(10-14-24)19-30(35)32-27-8-6-5-7-26(27)31(36)37/h5-10,13-14,17-18,23,25,33H,11-12,15-16,19H2,1-4H3,(H,32,35)(H,36,37).
What are the key properties of 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 595.72 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).