2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C23H28N6O3S — CID 50787570

IUPAC2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C23H28N6O3S/c1-4-16(2)29-22-10-9-18(13-21(22)26-27-29)33(31,32)28(3)15-23(30)24-12-11-17-14-25-20-8-6-5-7-19(17)20/h5-10,13-14,16,25H,4,11-12,15H2,1-3H3,(H,24,30)
InChIKeyUKHJBXDKXNBUMQ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.86
Rot. Bonds9

About 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 50787570) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID50787570
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21
InChIInChI=1S/C23H28N6O3S/c1-4-16(2)29-22-10-9-18(13-21(22)26-27-29)33(31,32)28(3)15-23(30)24-12-11-17-14-25-20-8-6-5-7-19(17)20/h5-10,13-14,16,25H,4,11-12,15H2,1-3H3,(H,24,30)
InChIKeyUKHJBXDKXNBUMQ-UHFFFAOYSA-N
XLogP2.86
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4-fluorophenyl)methyl]acetamide
CID 92871347
N-[2-(1H-indol-3-yl)ethyl]-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 17470412
2-[butan-2-yl(methylsulfonyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113148681
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 110335644
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 27645506
N-(furan-2-ylmethyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330284
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methylbutyl(methylsulfonyl)amino]acetamide
CID 113153236
2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 92871359
4-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645316
1-butan-2-yl-N-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzotriazole-5-sulfonamide
CID 46330266
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 50787570) is 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21.
What is the InChIKey of 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is UKHJBXDKXNBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-4-16(2)29-22-10-9-18(13-21(22)26-27-29)33(31,32)28(3)15-23(30)24-12-11-17-14-25-20-8-6-5-7-19(17)20/h5-10,13-14,16,25H,4,11-12,15H2,1-3H3,(H,24,30).
What are the key properties of 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 50787570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).