butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate

C31H33F5N2O6S — CID 118554196

IUPACbutyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
SMILESCCCCOC(=O)c1ccc(N(Cc2ccccc2)C(=O)CN(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCCCC
InChIInChI=1S/C31H33F5N2O6S/c1-4-6-15-43-23-17-21(13-14-22(23)31(40)44-16-7-5-2)38(18-20-11-9-8-10-12-20)24(39)19-37(3)45(41,42)30-28(35)26(33)25(32)27(34)29(30)36/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyQYDCBVWBWDIBCG-UHFFFAOYSA-N
MW656.67 g/mol
LogP6.37
Rot. Bonds15

About butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate

butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate (PubChem CID 118554196) has the molecular formula C31H33F5N2O6S and a molecular weight of 656.67 g/mol. Its IUPAC name is butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate.

Molecular Properties

Compound Namebutyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
PubChem CID118554196
Molecular FormulaC31H33F5N2O6S
Molecular Weight656.67 g/mol
Exact Mass656.20
IUPAC Namebutyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
SMILESCCCCOC(=O)c1ccc(N(Cc2ccccc2)C(=O)CN(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCCCC
InChIInChI=1S/C31H33F5N2O6S/c1-4-6-15-43-23-17-21(13-14-22(23)31(40)44-16-7-5-2)38(18-20-11-9-8-10-12-20)24(39)19-37(3)45(41,42)30-28(35)26(33)25(32)27(34)29(30)36/h8-14,17H,4-7,15-16,18-19H2,1-3H3
InChIKeyQYDCBVWBWDIBCG-UHFFFAOYSA-N
XLogP6.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 129027501
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate
CID 88580371
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
3-benzyl-4-[[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoic acid
CID 118543165
2-phenylethyl 2-butoxybenzoate
CID 141306389
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
CID 123837422
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-octoxybenzoate
CID 50943104

Frequently Asked Questions

What is the IUPAC name of butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The IUPAC name of butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate (CID 118554196) is butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate.
What is the SMILES notation for butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The canonical SMILES for butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate is CCCCOC(=O)c1ccc(N(Cc2ccccc2)C(=O)CN(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCCCC.
What is the InChIKey of butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The InChIKey is QYDCBVWBWDIBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N2O6S/c1-4-6-15-43-23-17-21(13-14-22(23)31(40)44-16-7-5-2)38(18-20-11-9-8-10-12-20)24(39)19-37(3)45(41,42)30-28(35)26(33)25(32)27(34)29(30)36/h8-14,17H,4-7,15-16,18-19H2,1-3H3.
What are the key properties of butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate has a molecular weight of 656.67 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate is sourced from PubChem (CID 118554196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).