tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate

C19H28N4O6S — CID 55762447

IUPACtert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)29-18(26)21-9-5-8-16(24)22-14-6-4-7-15(12-14)30(27,28)23-11-10-20-17(25)13-23/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,25)(H,21,26)(H,22,24)
InChIKeyRXBUDJOSOILMJJ-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.05
Rot. Bonds7

About tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate

tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate (PubChem CID 55762447) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
PubChem CID55762447
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nametert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)29-18(26)21-9-5-8-16(24)22-14-6-4-7-15(12-14)30(27,28)23-11-10-20-17(25)13-23/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,25)(H,21,26)(H,22,24)
InChIKeyRXBUDJOSOILMJJ-UHFFFAOYSA-N
XLogP1.05
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate 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

7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one
CID 131963341
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[4-oxo-4-(3-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 31009310
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55664739
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate (CID 55762447) is tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate?
The InChIKey is RXBUDJOSOILMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-19(2,3)29-18(26)21-9-5-8-16(24)22-14-6-4-7-15(12-14)30(27,28)23-11-10-20-17(25)13-23/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,25)(H,21,26)(H,22,24).
What are the key properties of tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate has a molecular weight of 440.52 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate is sourced from PubChem (CID 55762447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).