(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide

C20H30N4O3S — CID 169416860

IUPAC(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
SMILESC[C@@H]1[C@H](C)N(C(=O)CCCc2c[nH]c3ccccc23)CCN1S(=O)(=O)N(C)C
InChIInChI=1S/C20H30N4O3S/c1-15-16(2)24(28(26,27)22(3)4)13-12-23(15)20(25)11-7-8-17-14-21-19-10-6-5-9-18(17)19/h5-6,9-10,14-16,21H,7-8,11-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyUTVJGBPDCWGCLP-JKSUJKDBSA-N
MW406.55 g/mol
LogP2.22
Rot. Bonds6

About (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide

(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide (PubChem CID 169416860) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
PubChem CID169416860
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
SMILESC[C@@H]1[C@H](C)N(C(=O)CCCc2c[nH]c3ccccc23)CCN1S(=O)(=O)N(C)C
InChIInChI=1S/C20H30N4O3S/c1-15-16(2)24(28(26,27)22(3)4)13-12-23(15)20(25)11-7-8-17-14-21-19-10-6-5-9-18(17)19/h5-6,9-10,14-16,21H,7-8,11-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyUTVJGBPDCWGCLP-JKSUJKDBSA-N
XLogP2.22
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide with MolForge

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Related Compounds

1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
4-acetyl-1-[4-(1H-indol-3-yl)butanoyl]-N,N-dimethylpiperazine-2-carboxamide
CID 110086516
1-[(2R,3R)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 166617917
(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 43035175
4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 154808721
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
1-[4-(1H-indol-3-yl)butanoyl]piperazine-2-carboxamide
CID 155982994

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide?
The IUPAC name of (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide (CID 169416860) is (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide.
What is the SMILES notation for (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide?
The canonical SMILES for (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide is C[C@@H]1[C@H](C)N(C(=O)CCCc2c[nH]c3ccccc23)CCN1S(=O)(=O)N(C)C.
What is the InChIKey of (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide?
The InChIKey is UTVJGBPDCWGCLP-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-15-16(2)24(28(26,27)22(3)4)13-12-23(15)20(25)11-7-8-17-14-21-19-10-6-5-9-18(17)19/h5-6,9-10,14-16,21H,7-8,11-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide?
(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide has a molecular weight of 406.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide is sourced from PubChem (CID 169416860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).