2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C19H21N5O3S — CID 24535867

IUPAC2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)c1
InChIInChI=1S/C19H21N5O3S/c1-13-3-4-14(2)18(11-13)28(26,27)24-9-7-23(8-10-24)19(25)15-5-6-16-17(12-15)21-22-20-16/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyFDQBEJSRYJZYIC-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.72
Rot. Bonds3

About 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 24535867) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID24535867
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)c1
InChIInChI=1S/C19H21N5O3S/c1-13-3-4-14(2)18(11-13)28(26,27)24-9-7-23(8-10-24)19(25)15-5-6-16-17(12-15)21-22-20-16/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyFDQBEJSRYJZYIC-UHFFFAOYSA-N
XLogP1.72
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
ethyl N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]carbamate
CID 26283493
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 26283470
(4-ethylpiperazin-1-yl)-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 99968718
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 24535867) is 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)c1.
What is the InChIKey of 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is FDQBEJSRYJZYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-3-4-14(2)18(11-13)28(26,27)24-9-7-23(8-10-24)19(25)15-5-6-16-17(12-15)21-22-20-16/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 399.48 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).