methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate

C25H29BrN2O5S — CID 58291842

IUPACmethyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C25H29BrN2O5S/c1-33-25(30)19-15-23(17-5-3-2-4-6-17)28(16-19)24(29)18-7-11-21(12-8-18)27-34(31,32)22-13-9-20(26)10-14-22/h2-6,9-10,13-14,18-19,21,23,27H,7-8,11-12,15-16H2,1H3
InChIKeyQQPKRUDORCGVCT-UHFFFAOYSA-N
MW549.49 g/mol
LogP4.05
Rot. Bonds6

About methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate

methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate (PubChem CID 58291842) has the molecular formula C25H29BrN2O5S and a molecular weight of 549.49 g/mol. Its IUPAC name is methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
PubChem CID58291842
Molecular FormulaC25H29BrN2O5S
Molecular Weight549.49 g/mol
Exact Mass548.10
IUPAC Namemethyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C25H29BrN2O5S/c1-33-25(30)19-15-23(17-5-3-2-4-6-17)28(16-19)24(29)18-7-11-21(12-8-18)27-34(31,32)22-13-9-20(26)10-14-22/h2-6,9-10,13-14,18-19,21,23,27H,7-8,11-12,15-16H2,1H3
InChIKeyQQPKRUDORCGVCT-UHFFFAOYSA-N
XLogP4.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-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

(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 53238039
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
ethyl 4-[4-[[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]sulfamoyl]phenyl]benzoate
CID 77478338
N-[4-(3-methyl-5-oxo-2-phenylpiperazine-1-carbonyl)cyclohexyl]-4-phenylbenzenesulfonamide
CID 58292002
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
4-(1,3-oxazol-4-yl)-N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]benzenesulfonamide
CID 71290294
3-(ethylamino)-4-methyl-N-[4-[(2S)-2-phenylpiperazine-1-carbonyl]cyclohexyl]benzenesulfonamide
CID 53236702
4-bromo-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545225

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate (CID 58291842) is methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate is COC(=O)C1CC(c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)C1.
What is the InChIKey of methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is QQPKRUDORCGVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5S/c1-33-25(30)19-15-23(17-5-3-2-4-6-17)28(16-19)24(29)18-7-11-21(12-8-18)27-34(31,32)22-13-9-20(26)10-14-22/h2-6,9-10,13-14,18-19,21,23,27H,7-8,11-12,15-16H2,1H3.
What are the key properties of methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate?
methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 549.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 58291842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).