1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide

C22H33N3O4S — CID 92661637

IUPAC1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C22H33N3O4S/c1-16(2)14-20(22(27)24-11-6-4-5-7-12-24)23-30(28,29)19-8-9-21-18(15-19)10-13-25(21)17(3)26/h8-9,15-16,20,23H,4-7,10-14H2,1-3H3/t20-/m0/s1
InChIKeyDXTFXFSWMYYOSF-FQEVSTJZSA-N
MW435.59 g/mol
LogP2.69
Rot. Bonds6

About 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 92661637) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide
PubChem CID92661637
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C22H33N3O4S/c1-16(2)14-20(22(27)24-11-6-4-5-7-12-24)23-30(28,29)19-8-9-21-18(15-19)10-13-25(21)17(3)26/h8-9,15-16,20,23H,4-7,10-14H2,1-3H3/t20-/m0/s1
InChIKeyDXTFXFSWMYYOSF-FQEVSTJZSA-N
XLogP2.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 20856215
1-acetyl-N-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 122175082
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-chlorophenyl)-4-methylpentanamide
CID 92661618
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-4-methyl-N-(1-phenylethyl)pentanamide
CID 122175087
1-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-oxo-3H-indole-5-sulfonamide
CID 110351456
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-methoxyphenyl)-4-methylpentanamide
CID 20856205
1-acetyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydroindole-5-sulfonamide
CID 112990869
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-ethylphenyl)-4-methylpentanamide
CID 92661675
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2,3-dimethylphenyl)-4-methylpentanamide
CID 15996337
4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
CID 4105190
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-4-methylpentanamide
CID 92661669

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide (CID 92661637) is 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide is CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is DXTFXFSWMYYOSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16(2)14-20(22(27)24-11-6-4-5-7-12-24)23-30(28,29)19-8-9-21-18(15-19)10-13-25(21)17(3)26/h8-9,15-16,20,23H,4-7,10-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 435.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2S)-1-(azepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 92661637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).