tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate

C32H36BrF2N3O5S — CID 166345561

IUPACtert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate
SMILESCc1cc(C)cc(N(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2cc(F)cc(F)c2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C32H36BrF2N3O5S/c1-21-14-22(2)16-27(15-21)38(44(41,42)28-8-6-24(33)7-9-28)11-10-30(39)37-13-12-36(31(40)43-32(3,4)5)20-29(37)23-17-25(34)19-26(35)18-23/h6-9,14-19,29H,10-13,20H2,1-5H3
InChIKeyRGQSFZXWPXTECX-UHFFFAOYSA-N
MW692.62 g/mol
LogP6.75
Rot. Bonds7

About tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate

tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate (PubChem CID 166345561) has the molecular formula C32H36BrF2N3O5S and a molecular weight of 692.62 g/mol. Its IUPAC name is tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate
PubChem CID166345561
Molecular FormulaC32H36BrF2N3O5S
Molecular Weight692.62 g/mol
Exact Mass691.15
IUPAC Nametert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate
SMILESCc1cc(C)cc(N(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2cc(F)cc(F)c2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C32H36BrF2N3O5S/c1-21-14-22(2)16-27(15-21)38(44(41,42)28-8-6-24(33)7-9-28)11-10-30(39)37-13-12-36(31(40)43-32(3,4)5)20-29(37)23-17-25(34)19-26(35)18-23/h6-9,14-19,29H,10-13,20H2,1-5H3
InChIKeyRGQSFZXWPXTECX-UHFFFAOYSA-N
XLogP6.75
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)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 3-(3-fluorophenyl)-4-(4-pyridin-2-ylbutanoyl)piperazine-1-carboxylate
CID 119040394
tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 90477201
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
CID 100733823
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
CID 166348499
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 86604434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate (CID 166345561) is tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate is Cc1cc(C)cc(N(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2cc(F)cc(F)c2)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate?
The InChIKey is RGQSFZXWPXTECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrF2N3O5S/c1-21-14-22(2)16-27(15-21)38(44(41,42)28-8-6-24(33)7-9-28)11-10-30(39)37-13-12-36(31(40)43-32(3,4)5)20-29(37)23-17-25(34)19-26(35)18-23/h6-9,14-19,29H,10-13,20H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate has a molecular weight of 692.62 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 166345561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).