1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide

C23H36N6O3S — CID 46330266

IUPAC1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-4-18(2)29-22-11-10-20(16-21(22)24-25-29)33(31,32)26(3)17-23(30)28-14-12-27(13-15-28)19-8-6-5-7-9-19/h10-11,16,18-19H,4-9,12-15,17H2,1-3H3
InChIKeyHUNZKIIKIKKKTG-UHFFFAOYSA-N
MW476.65 g/mol
LogP2.50
Rot. Bonds7

About 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide

1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide (PubChem CID 46330266) has the molecular formula C23H36N6O3S and a molecular weight of 476.65 g/mol. Its IUPAC name is 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide
PubChem CID46330266
Molecular FormulaC23H36N6O3S
Molecular Weight476.65 g/mol
Exact Mass476.26
IUPAC Name1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C23H36N6O3S/c1-4-18(2)29-22-11-10-20(16-21(22)24-25-29)33(31,32)26(3)17-23(30)28-14-12-27(13-15-28)19-8-6-5-7-9-19/h10-11,16,18-19H,4-9,12-15,17H2,1-3H3
InChIKeyHUNZKIIKIKKKTG-UHFFFAOYSA-N
XLogP2.50
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide
CID 46330292
2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 46330258
2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide
CID 92871354
2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 92871347
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330312
2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 50787570
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 46330119
3,4-dimethoxy-N-methyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133186776
2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 92871359
3,4-dichloro-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 75400448
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46330111
N-(3-methoxypropyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330307

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide?
The IUPAC name of 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide (CID 46330266) is 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide?
The canonical SMILES for 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide is CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(C4CCCCC4)CC3)ccc21.
What is the InChIKey of 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide?
The InChIKey is HUNZKIIKIKKKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O3S/c1-4-18(2)29-22-11-10-20(16-21(22)24-25-29)33(31,32)26(3)17-23(30)28-14-12-27(13-15-28)19-8-6-5-7-9-19/h10-11,16,18-19H,4-9,12-15,17H2,1-3H3.
What are the key properties of 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide?
1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide has a molecular weight of 476.65 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 46330266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).