4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid

C40H37ClF6N2O7S — CID 156851685

IUPAC4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2OC2CCOC2)cc(C2CC2)c1
InChIInChI=1S/C40H37ClF6N2O7S/c1-40(2,3)26-13-21(12-25(14-26)22-4-5-22)17-49(30-9-7-23(39(51)52)15-31(30)56-28-10-11-55-20-28)32(50)19-48(18-24-6-8-27(42)16-29(24)41)57(53,54)38-36(46)34(44)33(43)35(45)37(38)47/h6-9,12-16,22,28H,4-5,10-11,17-20H2,1-3H3,(H,51,52)
InChIKeyWWSBRWISNVNEJG-UHFFFAOYSA-N
MW839.25 g/mol
LogP8.64
Rot. Bonds13

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid (PubChem CID 156851685) has the molecular formula C40H37ClF6N2O7S and a molecular weight of 839.25 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid
PubChem CID156851685
Molecular FormulaC40H37ClF6N2O7S
Molecular Weight839.25 g/mol
Exact Mass838.19
IUPAC Name4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2OC2CCOC2)cc(C2CC2)c1
InChIInChI=1S/C40H37ClF6N2O7S/c1-40(2,3)26-13-21(12-25(14-26)22-4-5-22)17-49(30-9-7-23(39(51)52)15-31(30)56-28-10-11-55-20-28)32(50)19-48(18-24-6-8-27(42)16-29(24)41)57(53,54)38-36(46)34(44)33(43)35(45)37(38)47/h6-9,12-16,22,28H,4-5,10-11,17-20H2,1-3H3,(H,51,52)
InChIKeyWWSBRWISNVNEJG-UHFFFAOYSA-N
XLogP8.64
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.25
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid (CID 156851685) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(F)cc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2OC2CCOC2)cc(C2CC2)c1.
What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid?
The InChIKey is WWSBRWISNVNEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF6N2O7S/c1-40(2,3)26-13-21(12-25(14-26)22-4-5-22)17-49(30-9-7-23(39(51)52)15-31(30)56-28-10-11-55-20-28)32(50)19-48(18-24-6-8-27(42)16-29(24)41)57(53,54)38-36(46)34(44)33(43)35(45)37(38)47/h6-9,12-16,22,28H,4-5,10-11,17-20H2,1-3H3,(H,51,52).
What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid?
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid has a molecular weight of 839.25 g/mol, XLogP of 8.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 156851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).