ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C18H26ClN3O5S — CID 36861151

IUPACethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O5S/c1-5-27-18(24)22-10-8-21(9-11-22)17(23)15-12-14(6-7-16(15)19)28(25,26)20(4)13(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBUIKLPCOCYFITO-UHFFFAOYSA-N
MW431.94 g/mol
LogP2.28
Rot. Bonds5

About ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 36861151) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID36861151
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)CC1
InChIInChI=1S/C18H26ClN3O5S/c1-5-27-18(24)22-10-8-21(9-11-22)17(23)15-12-14(6-7-16(15)19)28(25,26)20(4)13(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBUIKLPCOCYFITO-UHFFFAOYSA-N
XLogP2.28
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 51145580
4-chloro-N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55330186
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
4-chloro-N-methyl-3-(2-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 55331996
3-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 97083994
ethyl 4-[4-(diethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 9093923
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46478927
2-chloro-N-methyl-5-[methyl(propan-2-yl)sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56510508
ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
CID 27154139
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 36861151) is ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is BUIKLPCOCYFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O5S/c1-5-27-18(24)22-10-8-21(9-11-22)17(23)15-12-14(6-7-16(15)19)28(25,26)20(4)13(2)3/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 431.94 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36861151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).