tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate

C20H31N3O5S — CID 46685805

IUPACtert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C20H31N3O5S/c1-14-12-16(13-17(15(14)2)29(26,27)21(6)7)18(24)22-8-10-23(11-9-22)19(25)28-20(3,4)5/h12-13H,8-11H2,1-7H3
InChIKeyFAKRFUWNLFBPNS-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate (PubChem CID 46685805) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate
PubChem CID46685805
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C20H31N3O5S/c1-14-12-16(13-17(15(14)2)29(26,27)21(6)7)18(24)22-8-10-23(11-9-22)19(25)28-20(3,4)5/h12-13H,8-11H2,1-7H3
InChIKeyFAKRFUWNLFBPNS-UHFFFAOYSA-N
XLogP2.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603028
5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
CID 166261806
N,N,2,3-tetramethyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 26953811
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86921528
N,N,2,3-tetramethyl-5-(2-methyl-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 46816018
N,N,2-trimethyl-5-(1-oxo-1,4-thiazinane-4-carbonyl)benzenesulfonamide
CID 110721530
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate (CID 46685805) is tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate?
The InChIKey is FAKRFUWNLFBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-14-12-16(13-17(15(14)2)29(26,27)21(6)7)18(24)22-8-10-23(11-9-22)19(25)28-20(3,4)5/h12-13H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46685805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).