N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide

C22H28N6O3S — CID 46330292

IUPACN-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H28N6O3S/c1-17(2)28-21-10-9-19(15-20(21)23-24-28)32(30,31)25(3)16-22(29)27-13-11-26(12-14-27)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyYASLRVGXHPERAU-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.98
Rot. Bonds6

About N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide

N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide (PubChem CID 46330292) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide
PubChem CID46330292
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide
SMILESCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H28N6O3S/c1-17(2)28-21-10-9-19(15-20(21)23-24-28)32(30,31)25(3)16-22(29)27-13-11-26(12-14-27)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyYASLRVGXHPERAU-UHFFFAOYSA-N
XLogP1.98
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide 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

2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 92871359
1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide
CID 46330266
N-(3-methoxypropyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330307
N-(furan-2-ylmethyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330284
N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282119
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 46330258
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000480
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3890580
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide (CID 46330292) is N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide is CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide?
The InChIKey is YASLRVGXHPERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-17(2)28-21-10-9-19(15-20(21)23-24-28)32(30,31)25(3)16-22(29)27-13-11-26(12-14-27)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide?
N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 46330292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).