lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H30FLiN2O5S2 — CID 20699319

IUPAClithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H31FN2O5S2.Li/c1-22-8-6-7-11-27(22)29-20-23(12-17-28(29)31(36)34-30(32(37)38)18-19-41-2)21-35(25-9-4-3-5-10-25)42(39,40)26-15-13-24(33)14-16-26;/h3-17,20,30H,18-19,21H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyYGGVEUKDUZUJHX-UHFFFAOYSA-M
MW612.67 g/mol
LogP1.80
Rot. Bonds12

About lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699319) has the molecular formula C32H30FLiN2O5S2 and a molecular weight of 612.67 g/mol. Its IUPAC name is lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699319
Molecular FormulaC32H30FLiN2O5S2
Molecular Weight612.67 g/mol
Exact Mass612.17
IUPAC Namelithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H31FN2O5S2.Li/c1-22-8-6-7-11-27(22)29-20-23(12-17-28(29)31(36)34-30(32(37)38)18-19-41-2)21-35(25-9-4-3-5-10-25)42(39,40)26-15-13-24(33)14-16-26;/h3-17,20,30H,18-19,21H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyYGGVEUKDUZUJHX-UHFFFAOYSA-M
XLogP1.80
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699659
(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57228749
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
lithium (2S)-2-[[2-(2-methylphenyl)-4-(3-naphthalen-2-ylpropyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227963
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699147

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699319) is lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YGGVEUKDUZUJHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31FN2O5S2.Li/c1-22-8-6-7-11-27(22)29-20-23(12-17-28(29)31(36)34-30(32(37)38)18-19-41-2)21-35(25-9-4-3-5-10-25)42(39,40)26-15-13-24(33)14-16-26;/h3-17,20,30H,18-19,21H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1.
What are the key properties of lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 612.67 g/mol, XLogP of 1.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).