(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide

C22H27N3O5S — CID 92661445

IUPAC(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1
InChIInChI=1S/C22H27N3O5S/c1-14(2)21(22(27)23-17-5-7-18(30-4)8-6-17)24-31(28,29)19-9-10-20-16(13-19)11-12-25(20)15(3)26/h5-10,13-14,21,24H,11-12H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyPRYWHEBJBZAVQF-NRFANRHFSA-N
MW445.54 g/mol
LogP2.55
Rot. Bonds7

About (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide

(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 92661445) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID92661445
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1
InChIInChI=1S/C22H27N3O5S/c1-14(2)21(22(27)23-17-5-7-18(30-4)8-6-17)24-31(28,29)19-9-10-20-16(13-19)11-12-25(20)15(3)26/h5-10,13-14,21,24H,11-12H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyPRYWHEBJBZAVQF-NRFANRHFSA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-4-methylpentanamide
CID 20856205
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-(2,4-dimethoxyphenyl)-3-methylbutanamide
CID 3242464
1-acetyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 26545548
N-(3,4-dimethoxyphenyl)-3-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]butanamide
CID 20856570
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methoxyphenyl)butanamide
CID 20914857
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 5322974
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,5-dimethoxyphenyl)-4-methylpentanamide
CID 92661652
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)benzamide
CID 24510031
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92661510
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-4-methylpentanamide
CID 92661687
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
CID 5323021
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-chlorophenyl)-4-methylpentanamide
CID 92661618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 92661445) is (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is PRYWHEBJBZAVQF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14(2)21(22(27)23-17-5-7-18(30-4)8-6-17)24-31(28,29)19-9-10-20-16(13-19)11-12-25(20)15(3)26/h5-10,13-14,21,24H,11-12H2,1-4H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide?
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 445.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 92661445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).