tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate

C20H31N3O5S — CID 55509878

IUPACtert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C20H31N3O5S/c1-15-6-7-17(16(2)14-15)29(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)28-20(3,4)5/h6-7,14,21H,8-13H2,1-5H3
InChIKeyYGZXMANTFBRASS-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 55509878) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID55509878
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C20H31N3O5S/c1-15-6-7-17(16(2)14-15)29(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)28-20(3,4)5/h6-7,14,21H,8-13H2,1-5H3
InChIKeyYGZXMANTFBRASS-UHFFFAOYSA-N
XLogP2.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55361498
N-[1-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperidin-4-yl]-2-methylbenzamide
CID 55694111
ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 24981712
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)propanamide
CID 78783386
2-[(2S)-4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]morpholin-2-yl]acetic acid
CID 97324656
3-[(2,4-dimethylphenyl)sulfonylamino]-N-methoxy-N-methylpropanamide
CID 47159796
2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55513056
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate
CID 178113320
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-oxopentanamide
CID 108574932
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 55509878) is tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is YGZXMANTFBRASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-15-6-7-17(16(2)14-15)29(26,27)21-9-8-18(24)22-10-12-23(13-11-22)19(25)28-20(3,4)5/h6-7,14,21H,8-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 55509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).