N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

C21H27N3O4S — CID 6458989

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-17-3-9-20(10-4-17)29(26,27)22-12-11-21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10,22H,11-16H2,1-2H3
InChIKeyGNQRLZHMCHSBMK-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.02
Rot. Bonds7

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 6458989) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID6458989
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-17-3-9-20(10-4-17)29(26,27)22-12-11-21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10,22H,11-16H2,1-2H3
InChIKeyGNQRLZHMCHSBMK-UHFFFAOYSA-N
XLogP2.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (CID 6458989) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is GNQRLZHMCHSBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-17-3-9-20(10-4-17)29(26,27)22-12-11-21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10,22H,11-16H2,1-2H3.
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6458989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).