ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate

C19H29N3O5S — CID 35508539

IUPACethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)CC1
InChIInChI=1S/C19H29N3O5S/c1-6-27-18(24)22-11-9-21(10-12-22)17(23)16-13-15(8-7-14(16)2)28(25,26)20-19(3,4)5/h7-8,13,20H,6,9-12H2,1-5H3
InChIKeySGHHUDAHNGMOCZ-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.99
Rot. Bonds4

About ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate

ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate (PubChem CID 35508539) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
PubChem CID35508539
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Nameethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)CC1
InChIInChI=1S/C19H29N3O5S/c1-6-27-18(24)22-11-9-21(10-12-22)17(23)16-13-15(8-7-14(16)2)28(25,26)20-19(3,4)5/h7-8,13,20H,6,9-12H2,1-5H3
InChIKeySGHHUDAHNGMOCZ-UHFFFAOYSA-N
XLogP1.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
N-ethyl-4-methyl-3-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 52910564
5-(tert-butylsulfamoyl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 55727057
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
5-(tert-butylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 6463060
ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 24981712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate (CID 35508539) is ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate?
The InChIKey is SGHHUDAHNGMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-6-27-18(24)22-11-9-21(10-12-22)17(23)16-13-15(8-7-14(16)2)28(25,26)20-19(3,4)5/h7-8,13,20H,6,9-12H2,1-5H3.
What are the key properties of ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate?
ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 35508539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).