2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid

C49H52ClF3N4O10S4 — CID 135328967

IUPAC2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESCN(CCOC(=O)CSCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C49H52ClF3N4O10S4/c1-56(27-28-67-46(60)32-68-31-45(58)59)24-23-37(30-69-39-7-3-2-4-8-39)54-43-20-19-40(29-44(43)70(63,64)49(51,52)53)71(65,66)55-48(62)35-13-17-38(18-14-35)57-25-21-34(22-26-57)47(61)42-10-6-5-9-41(42)33-11-15-36(50)16-12-33/h2-20,29,34,37,47,54,61H,21-28,30-32H2,1H3,(H,55,62)(H,58,59)
InChIKeyOZOOLUUQZXOKBY-UHFFFAOYSA-N
MW1077.69 g/mol
LogP8.62
Rot. Bonds23

About 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 135328967) has the molecular formula C49H52ClF3N4O10S4 and a molecular weight of 1077.69 g/mol. Its IUPAC name is 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
PubChem CID135328967
Molecular FormulaC49H52ClF3N4O10S4
Molecular Weight1077.69 g/mol
Exact Mass1076.22
IUPAC Name2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESCN(CCOC(=O)CSCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C49H52ClF3N4O10S4/c1-56(27-28-67-46(60)32-68-31-45(58)59)24-23-37(30-69-39-7-3-2-4-8-39)54-43-20-19-40(29-44(43)70(63,64)49(51,52)53)71(65,66)55-48(62)35-13-17-38(18-14-35)57-25-21-34(22-26-57)47(61)42-10-6-5-9-41(42)33-11-15-36(50)16-12-33/h2-20,29,34,37,47,54,61H,21-28,30-32H2,1H3,(H,55,62)(H,58,59)
InChIKeyOZOOLUUQZXOKBY-UHFFFAOYSA-N
XLogP8.62
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.69
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 138705511
pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate
CID 138705531
2-[[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
CID 138705512
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125314
tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
CID 170584231
2-[[2-[2-[[3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
CID 135328998
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265
2-[[(3S)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-ethylamino]ethyl dihydrogen phosphate
CID 87125157
4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125240
4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 86661871
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
tert-butyl 6-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170329716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid (CID 135328967) is 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid is CN(CCOC(=O)CSCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OZOOLUUQZXOKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClF3N4O10S4/c1-56(27-28-67-46(60)32-68-31-45(58)59)24-23-37(30-69-39-7-3-2-4-8-39)54-43-20-19-40(29-44(43)70(63,64)49(51,52)53)71(65,66)55-48(62)35-13-17-38(18-14-35)57-25-21-34(22-26-57)47(61)42-10-6-5-9-41(42)33-11-15-36(50)16-12-33/h2-20,29,34,37,47,54,61H,21-28,30-32H2,1H3,(H,55,62)(H,58,59).
What are the key properties of 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 1077.69 g/mol, XLogP of 8.62, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 135328967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).