1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide

C21H24N4O3S — CID 78820343

IUPAC1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4nc(C(C)(C)C)[nH]c4c3)ccc21
InChIInChI=1S/C21H24N4O3S/c1-13(26)25-10-9-14-11-16(6-8-19(14)25)29(27,28)24-15-5-7-17-18(12-15)23-20(22-17)21(2,3)4/h5-8,11-12,24H,9-10H2,1-4H3,(H,22,23)
InChIKeyNIZZIEDNRJVOBU-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.57
Rot. Bonds3

About 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide (PubChem CID 78820343) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide
PubChem CID78820343
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4nc(C(C)(C)C)[nH]c4c3)ccc21
InChIInChI=1S/C21H24N4O3S/c1-13(26)25-10-9-14-11-16(6-8-19(14)25)29(27,28)24-15-5-7-17-18(12-15)23-20(22-17)21(2,3)4/h5-8,11-12,24H,9-10H2,1-4H3,(H,22,23)
InChIKeyNIZZIEDNRJVOBU-UHFFFAOYSA-N
XLogP3.57
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]phenyl]acetamide
CID 40687880
1-acetyl-N-[tert-butyl(dimethyl)silyl]-2,3-dihydroindole-5-sulfonamide
CID 166596719
1-acetyl-N-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 154861806
1-acetyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydroindole-5-sulfonamide
CID 24510185
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
1-acetyl-N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 110425311
1-acetyl-N-(4-butan-2-ylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 24509967
1-acetyl-N-(1-tert-butylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 86858460
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
1-acetyl-N-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100516505
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110288193
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide (CID 78820343) is 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4nc(C(C)(C)C)[nH]c4c3)ccc21.
What is the InChIKey of 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide?
The InChIKey is NIZZIEDNRJVOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(26)25-10-9-14-11-16(6-8-19(14)25)29(27,28)24-15-5-7-17-18(12-15)23-20(22-17)21(2,3)4/h5-8,11-12,24H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 78820343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).