(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C21H24N4O3S — CID 51594780

IUPAC(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-4-24-20-8-6-5-7-18(20)23-21(24)13-22-29(27,28)17-9-10-19-16(12-17)11-14(2)25(19)15(3)26/h5-10,12,14,22H,4,11,13H2,1-3H3/t14-/m0/s1
InChIKeyQGSGIUMNHAZFLN-AWEZNQCLSA-N
MW412.52 g/mol
LogP2.83
Rot. Bonds5

About (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 51594780) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID51594780
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)nc2ccccc21
InChIInChI=1S/C21H24N4O3S/c1-4-24-20-8-6-5-7-18(20)23-21(24)13-22-29(27,28)17-9-10-19-16(12-17)11-14(2)25(19)15(3)26/h5-10,12,14,22H,4,11,13H2,1-3H3/t14-/m0/s1
InChIKeyQGSGIUMNHAZFLN-AWEZNQCLSA-N
XLogP2.83
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
(2S)-1-acetyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 31844201
1-acetyl-2-methyl-N-[4-(propylsulfamoyl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 43053461
(2S)-1-acetyl-N-(cyclooctylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 97024862
1-acetyl-2-methyl-N-(pyrrolidin-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 119974443
1-acetyl-2-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46353471
3-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(2-phenylethyl)propanamide
CID 92687862
(2R)-1-acetyl-2-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 92875766
3-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 92687789
1-acetyl-N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20963981
4-[[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 92863752

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 51594780) is (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is CCn1c(CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)nc2ccccc21.
What is the InChIKey of (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is QGSGIUMNHAZFLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-24-20-8-6-5-7-18(20)23-21(24)13-22-29(27,28)17-9-10-19-16(12-17)11-14(2)25(19)15(3)26/h5-10,12,14,22H,4,11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 412.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 51594780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).