tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate

C21H31F3N4O6S2 — CID 170329339

IUPACtert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CC[C@H](Nc3ccc(S(N)(=O)=O)cc3S(=O)(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C21H31F3N4O6S2/c1-20(2,3)34-19(29)28-10-8-27(9-11-28)15-5-4-14(12-15)26-17-7-6-16(36(25,32)33)13-18(17)35(30,31)21(22,23)24/h6-7,13-15,26H,4-5,8-12H2,1-3H3,(H2,25,32,33)/t14-,15?/m0/s1
InChIKeyHXJPOHWWJMIPOB-MLCCFXAWSA-N
MW556.63 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate (PubChem CID 170329339) has the molecular formula C21H31F3N4O6S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate
PubChem CID170329339
Molecular FormulaC21H31F3N4O6S2
Molecular Weight556.63 g/mol
Exact Mass556.16
IUPAC Nametert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CC[C@H](Nc3ccc(S(N)(=O)=O)cc3S(=O)(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C21H31F3N4O6S2/c1-20(2,3)34-19(29)28-10-8-27(9-11-28)15-5-4-14(12-15)26-17-7-6-16(36(25,32)33)13-18(17)35(30,31)21(22,23)24/h6-7,13-15,26H,4-5,8-12H2,1-3H3,(H2,25,32,33)/t14-,15?/m0/s1
InChIKeyHXJPOHWWJMIPOB-MLCCFXAWSA-N
XLogP2.51
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 67170062
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]piperazine-1-carboxylate
CID 166675225
tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 151807736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate (CID 170329339) is tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CC[C@H](Nc3ccc(S(N)(=O)=O)cc3S(=O)(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate?
The InChIKey is HXJPOHWWJMIPOB-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H31F3N4O6S2/c1-20(2,3)34-19(29)28-10-8-27(9-11-28)15-5-4-14(12-15)26-17-7-6-16(36(25,32)33)13-18(17)35(30,31)21(22,23)24/h6-7,13-15,26H,4-5,8-12H2,1-3H3,(H2,25,32,33)/t14-,15?/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate?
tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]cyclopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 170329339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).