[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate

C25H27ClN2O6S2 — CID 98398320

IUPAC[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]([C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3/t18-,24+/m0/s1
InChIKeyQCBNMRFWSBDIBI-MHECFPHRSA-N
MW551.09 g/mol
LogP4.20
Rot. Bonds9

About [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate

[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 98398320) has the molecular formula C25H27ClN2O6S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID98398320
Molecular FormulaC25H27ClN2O6S2
Molecular Weight551.09 g/mol
Exact Mass550.10
IUPAC Name[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@@H]([C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3/t18-,24+/m0/s1
InChIKeyQCBNMRFWSBDIBI-MHECFPHRSA-N
XLogP4.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(4-Chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate
CID 3433399
Ethyl 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoate
CID 5012810
4-(4-Chloro-benzoyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569011
2-(4-Chlorophenyl)-2-oxoethyl 4-(piperidin-1-ylsulfonyl)benzoate
CID 1534555
Ethyl 4-({N-[(4-fluorophenyl)methyl]4-chlorobenzenesulfonamido}methyl)benzoate
CID 4364273
Methyl 4-{[1-(4-chlorophenyl)-2-{4-[4-(trifluoromethyl)benzenesulfonyl]piperazin-1-YL}ethoxy]methyl}benzoate
CID 46098935
Methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936
Methyl 4-{[1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylbenzenesulfonyl)piperazin-1-YL]ethoxy]methyl}benzoate
CID 46099209
Ethyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
CID 66978805
Methyl 4-((4-chloro-N-(1-(4-fluorophenyl)propyl)phenylsulfonamido) methyl)benzoate
CID 67117309
Methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2-fluorobenzoate
CID 67117597
Methyl 4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-2,3-difluorobenzoate
CID 68063885

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate (CID 98398320) is [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate is C[C@@H]([C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is QCBNMRFWSBDIBI-MHECFPHRSA-N. The full InChI is InChI=1S/C25H27ClN2O6S2/c1-18(28(4)36(32,33)23-16-12-21(26)13-17-23)24(19-8-6-5-7-9-19)34-25(29)20-10-14-22(15-11-20)35(30,31)27(2)3/h5-18,24H,1-4H3/t18-,24+/m0/s1.
What are the key properties of [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate?
[(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 551.09 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-1-phenylpropyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 98398320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).