benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate

C39H32ClF5N2O3S — CID 123721937

IUPACbenzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
SMILESCC(C)c1ccc(CN(C(=O)CN(Cc2ccc(Cl)cc2)Sc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C39H32ClF5N2O3S/c1-24(2)28-12-8-26(9-13-28)21-47(31-18-14-29(15-19-31)39(49)50-23-27-6-4-3-5-7-27)32(48)22-46(20-25-10-16-30(40)17-11-25)51-38-36(44)34(42)33(41)35(43)37(38)45/h3-19,24H,20-23H2,1-2H3
InChIKeyPHMKKSSWEVQWSJ-UHFFFAOYSA-N
MW739.21 g/mol
LogP10.26
Rot. Bonds13

About benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate

benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate (PubChem CID 123721937) has the molecular formula C39H32ClF5N2O3S and a molecular weight of 739.21 g/mol. Its IUPAC name is benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
PubChem CID123721937
Molecular FormulaC39H32ClF5N2O3S
Molecular Weight739.21 g/mol
Exact Mass738.17
IUPAC Namebenzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
SMILESCC(C)c1ccc(CN(C(=O)CN(Cc2ccc(Cl)cc2)Sc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C39H32ClF5N2O3S/c1-24(2)28-12-8-26(9-13-28)21-47(31-18-14-29(15-19-31)39(49)50-23-27-6-4-3-5-7-27)32(48)22-46(20-25-10-16-30(40)17-11-25)51-38-36(44)34(42)33(41)35(43)37(38)45/h3-19,24H,20-23H2,1-2H3
InChIKeyPHMKKSSWEVQWSJ-UHFFFAOYSA-N
XLogP10.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.21
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
CID 123351588
benzyl 4-[[2-[(4-chlorophenyl)methylamino]acetyl]-[(4-methylphenyl)methyl]amino]benzoate;2,3,4,5,6-pentafluorobenzenethiol;dihydrate
CID 158884071
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[(4-chlorophenyl)methylamino]acetyl]amino]benzoate
CID 129012753
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
CID 139539505
benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
CID 165152868
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 167538877
N-[(4-chlorophenyl)methyl]-2-(dimethylamino)-N-(4-hydroxyphenyl)acetamide
CID 144619641
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate?
The IUPAC name of benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate (CID 123721937) is benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate?
The canonical SMILES for benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate is CC(C)c1ccc(CN(C(=O)CN(Cc2ccc(Cl)cc2)Sc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate?
The InChIKey is PHMKKSSWEVQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClF5N2O3S/c1-24(2)28-12-8-26(9-13-28)21-47(31-18-14-29(15-19-31)39(49)50-23-27-6-4-3-5-7-27)32(48)22-46(20-25-10-16-30(40)17-11-25)51-38-36(44)34(42)33(41)35(43)37(38)45/h3-19,24H,20-23H2,1-2H3.
What are the key properties of benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate?
benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate has a molecular weight of 739.21 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate is sourced from PubChem (CID 123721937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).