(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone

C27H26FN3O3S — CID 55774194

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O3S/c28-24-12-6-4-11-23(24)19-31-25-13-7-5-10-22(25)18-26(31)27(32)29-14-16-30(17-15-29)35(33,34)20-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2
InChIKeyDPGOXPRMUZKWLI-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.12
Rot. Bonds6

About (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone (PubChem CID 55774194) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
PubChem CID55774194
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O3S/c28-24-12-6-4-11-23(24)19-31-25-13-7-5-10-22(25)18-26(31)27(32)29-14-16-30(17-15-29)35(33,34)20-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2
InChIKeyDPGOXPRMUZKWLI-UHFFFAOYSA-N
XLogP4.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-fluorophenyl)methyl]indole-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251843
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone
CID 52528847
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55923290
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367
N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 167988550
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
[4-[(2-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791194
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone (CID 55774194) is (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone is O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone?
The InChIKey is DPGOXPRMUZKWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c28-24-12-6-4-11-23(24)19-31-25-13-7-5-10-22(25)18-26(31)27(32)29-14-16-30(17-15-29)35(33,34)20-21-8-2-1-3-9-21/h1-13,18H,14-17,19-20H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone has a molecular weight of 491.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]indol-2-yl]methanone is sourced from PubChem (CID 55774194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).