4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one

C21H23N3O4S — CID 30342674

IUPAC4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=c1cc(NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c25-21-16-19(18-8-4-5-9-20(18)28-21)22-10-11-23-12-14-24(15-13-23)29(26,27)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2
InChIKeyVTPPCARTRBZFKU-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.21
Rot. Bonds6

About 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one

4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342674) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342674
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESO=c1cc(NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c25-21-16-19(18-8-4-5-9-20(18)28-21)22-10-11-23-12-14-24(15-13-23)29(26,27)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2
InChIKeyVTPPCARTRBZFKU-UHFFFAOYSA-N
XLogP2.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342449
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
CID 39039003
4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342689
4-(2-aminoethylamino)chromen-2-one
CID 119085544
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342488
4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155511431

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342674) is 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one is O=c1cc(NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2o1.
What is the InChIKey of 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is VTPPCARTRBZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-21-16-19(18-8-4-5-9-20(18)28-21)22-10-11-23-12-14-24(15-13-23)29(26,27)17-6-2-1-3-7-17/h1-9,16,22H,10-15H2.
What are the key properties of 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 413.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).