N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide

C22H32N4O4S2 — CID 10435294

IUPACN-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C22H32N4O4S2/c1-19-8-10-22(11-9-19)32(29,30)23-12-3-4-13-25-14-16-26(17-15-25)21-7-5-6-20(18-21)24-31(2,27)28/h5-11,18,23-24H,3-4,12-17H2,1-2H3
InChIKeyFZFGXPJTXCSIRW-UHFFFAOYSA-N
MW480.66 g/mol
LogP2.25
Rot. Bonds10

About N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide

N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide (PubChem CID 10435294) has the molecular formula C22H32N4O4S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
PubChem CID10435294
Molecular FormulaC22H32N4O4S2
Molecular Weight480.66 g/mol
Exact Mass480.19
IUPAC NameN-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C22H32N4O4S2/c1-19-8-10-22(11-9-19)32(29,30)23-12-3-4-13-25-14-16-26(17-15-25)21-7-5-6-20(18-21)24-31(2,27)28/h5-11,18,23-24H,3-4,12-17H2,1-2H3
InChIKeyFZFGXPJTXCSIRW-UHFFFAOYSA-N
XLogP2.25
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide (CID 10435294) is N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The InChIKey is FZFGXPJTXCSIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S2/c1-19-8-10-22(11-9-19)32(29,30)23-12-3-4-13-25-14-16-26(17-15-25)21-7-5-6-20(18-21)24-31(2,27)28/h5-11,18,23-24H,3-4,12-17H2,1-2H3.
What are the key properties of N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide has a molecular weight of 480.66 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10435294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).