(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide

C21H24N2O4S2 — CID 92708708

IUPAC(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide
SMILESC[C@H](CC(=O)NCc1cccs1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C21H24N2O4S2/c1-14(11-20(24)22-13-17-3-2-10-28-17)29(26,27)18-6-7-19-16(12-18)8-9-23(19)21(25)15-4-5-15/h2-3,6-7,10,12,14-15H,4-5,8-9,11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyQNMDGJTZUDAJSO-CQSZACIVSA-N
MW432.57 g/mol
LogP2.92
Rot. Bonds7

About (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide

(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 92708708) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID92708708
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide
SMILESC[C@H](CC(=O)NCc1cccs1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C21H24N2O4S2/c1-14(11-20(24)22-13-17-3-2-10-28-17)29(26,27)18-6-7-19-16(12-18)8-9-23(19)21(25)15-4-5-15/h2-3,6-7,10,12,14-15H,4-5,8-9,11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyQNMDGJTZUDAJSO-CQSZACIVSA-N
XLogP2.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 20950670
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 92708699
(3S)-N-cyclooctyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708682
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-methylbutan-2-yl)butanamide
CID 92708703
(3S)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethylphenyl)butanamide
CID 92708697
(3S)-N-(2-chloro-4-fluorophenyl)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708715
2-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53124741
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-ethyl-N-phenylbutanamide
CID 20950710
(3R)-N-(4-acetamidophenyl)-3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]butanamide
CID 92742849
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 5062232
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-methoxyphenyl)butanamide
CID 20914857
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2-chlorophenyl)butanamide
CID 46276882

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide (CID 92708708) is (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide is C[C@H](CC(=O)NCc1cccs1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1.
What is the InChIKey of (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is QNMDGJTZUDAJSO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-14(11-20(24)22-13-17-3-2-10-28-17)29(26,27)18-6-7-19-16(12-18)8-9-23(19)21(25)15-4-5-15/h2-3,6-7,10,12,14-15H,4-5,8-9,11,13H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide?
(3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 432.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 92708708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).