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

C37H33ClF6N2O5S — CID 156851831

IUPAC4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H33ClF6N2O5S/c1-19-11-22(36(48)49)8-10-28(19)46(16-20-12-24(21-5-6-21)14-25(13-20)37(2,3)4)29(47)18-45(17-23-7-9-26(39)15-27(23)38)52(50,51)35-33(43)31(41)30(40)32(42)34(35)44/h7-15,21H,5-6,16-18H2,1-4H3,(H,48,49)
InChIKeySRFCIQYKNYEZEQ-UHFFFAOYSA-N
MW767.19 g/mol
LogP8.78
Rot. Bonds11

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid (PubChem CID 156851831) has the molecular formula C37H33ClF6N2O5S and a molecular weight of 767.19 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-methylbenzoic 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-methylbenzoic acid
PubChem CID156851831
Molecular FormulaC37H33ClF6N2O5S
Molecular Weight767.19 g/mol
Exact Mass766.17
IUPAC Name4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H33ClF6N2O5S/c1-19-11-22(36(48)49)8-10-28(19)46(16-20-12-24(21-5-6-21)14-25(13-20)37(2,3)4)29(47)18-45(17-23-7-9-26(39)15-27(23)38)52(50,51)35-33(43)31(41)30(40)32(42)34(35)44/h7-15,21H,5-6,16-18H2,1-4H3,(H,48,49)
InChIKeySRFCIQYKNYEZEQ-UHFFFAOYSA-N
XLogP8.78
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.19
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylbenzoic 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-methylbenzoic acid (CID 156851831) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic 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-methylbenzoic 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-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
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-methylbenzoic acid?
The InChIKey is SRFCIQYKNYEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF6N2O5S/c1-19-11-22(36(48)49)8-10-28(19)46(16-20-12-24(21-5-6-21)14-25(13-20)37(2,3)4)29(47)18-45(17-23-7-9-26(39)15-27(23)38)52(50,51)35-33(43)31(41)30(40)32(42)34(35)44/h7-15,21H,5-6,16-18H2,1-4H3,(H,48,49).
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-methylbenzoic acid?
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 767.19 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbenzoic acid is sourced from PubChem (CID 156851831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).