[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone

C20H21N3O3S — CID 73355154

IUPAC[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-15-14-22(20(24)16-7-3-2-4-8-16)11-12-23(15)27(25,26)19-13-21-18-10-6-5-9-17(18)19/h2-10,13,15,21H,11-12,14H2,1H3/t15-/m0/s1
InChIKeyXZADTAXOFGSUFI-HNNXBMFYSA-N
MW383.47 g/mol
LogP2.70
Rot. Bonds3

About [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone

[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 73355154) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID73355154
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-15-14-22(20(24)16-7-3-2-4-8-16)11-12-23(15)27(25,26)19-13-21-18-10-6-5-9-17(18)19/h2-10,13,15,21H,11-12,14H2,1H3/t15-/m0/s1
InChIKeyXZADTAXOFGSUFI-HNNXBMFYSA-N
XLogP2.70
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone (CID 73355154) is [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone is C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is XZADTAXOFGSUFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-14-22(20(24)16-7-3-2-4-8-16)11-12-23(15)27(25,26)19-13-21-18-10-6-5-9-17(18)19/h2-10,13,15,21H,11-12,14H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone?
[(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 383.47 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1H-indol-3-ylsulfonyl)-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 73355154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).