N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide

C21H30N4O4S — CID 55718950

IUPACN-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C21H30N4O4S/c1-5-15(2)23-30(27,28)19-8-6-18(7-9-19)21(26)25-12-10-24(11-13-25)14-20-16(3)22-29-17(20)4/h6-9,15,23H,5,10-14H2,1-4H3
InChIKeyBEBDBSQNHPDJNI-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.33
Rot. Bonds7

About N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide

N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55718950) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55718950
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C21H30N4O4S/c1-5-15(2)23-30(27,28)19-8-6-18(7-9-19)21(26)25-12-10-24(11-13-25)14-20-16(3)22-29-17(20)4/h6-9,15,23H,5,10-14H2,1-4H3
InChIKeyBEBDBSQNHPDJNI-UHFFFAOYSA-N
XLogP2.33
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46427382
4-(4-benzylpiperazine-1-carbonyl)-N-butan-2-ylbenzenesulfonamide
CID 55346373
N-butan-2-yl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55376317
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 60508579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
N-butan-2-yl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55456258
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-quinolin-6-ylmethanone
CID 75527434
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119857198
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 55718950) is N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1.
What is the InChIKey of N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is BEBDBSQNHPDJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-5-15(2)23-30(27,28)19-8-6-18(7-9-19)21(26)25-12-10-24(11-13-25)14-20-16(3)22-29-17(20)4/h6-9,15,23H,5,10-14H2,1-4H3.
What are the key properties of N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).