3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide

C23H38N4O4S — CID 55905673

IUPAC3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(CCC(C)(C)C)CC2)c1
InChIInChI=1S/C23H38N4O4S/c1-23(2,3)8-9-25-10-12-27(13-11-25)22(28)20-18-19(32(29,30)24(4)5)6-7-21(20)26-14-16-31-17-15-26/h6-7,18H,8-17H2,1-5H3
InChIKeyWEOCLCUMJHVAMQ-UHFFFAOYSA-N
MW466.65 g/mol
LogP1.97
Rot. Bonds6

About 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide

3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 55905673) has the molecular formula C23H38N4O4S and a molecular weight of 466.65 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID55905673
Molecular FormulaC23H38N4O4S
Molecular Weight466.65 g/mol
Exact Mass466.26
IUPAC Name3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(CCC(C)(C)C)CC2)c1
InChIInChI=1S/C23H38N4O4S/c1-23(2,3)8-9-25-10-12-27(13-11-25)22(28)20-18-19(32(29,30)24(4)5)6-7-21(20)26-14-16-31-17-15-26/h6-7,18H,8-17H2,1-5H3
InChIKeyWEOCLCUMJHVAMQ-UHFFFAOYSA-N
XLogP1.97
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-morpholin-4-yl-3-(piperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119400713
3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 86875946
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55901778
N,N-dimethyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-piperidin-1-ylbenzenesulfonamide
CID 39969807
3-[[(4-fluorobenzoyl)amino]carbamoyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55333895
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883894
3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
CID 55368190
3-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55527467
5-[cyclopropyl(methyl)sulfamoyl]-2-morpholin-4-ylbenzoic acid
CID 68839577
N,N-dimethyl-4-morpholin-4-yl-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 35900064
2-[[5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoyl]amino]butanoic acid
CID 119223365
5-(dimethylsulfamoyl)-N-[2-(ethylamino)ethyl]-2-morpholin-4-ylbenzamide;hydrochloride
CID 119505395

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide (CID 55905673) is 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(CCC(C)(C)C)CC2)c1.
What is the InChIKey of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is WEOCLCUMJHVAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4S/c1-23(2,3)8-9-25-10-12-27(13-11-25)22(28)20-18-19(32(29,30)24(4)5)6-7-21(20)26-14-16-31-17-15-26/h6-7,18H,8-17H2,1-5H3.
What are the key properties of 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 466.65 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 55905673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).