N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide

C21H30N4O2S — CID 90656687

IUPACN-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide
SMILESCN(CCCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H30N4O2S/c1-23(21-11-6-8-19(18-21)22-28(2,26)27)12-7-13-24-14-16-25(17-15-24)20-9-4-3-5-10-20/h3-6,8-11,18,22H,7,12-17H2,1-2H3
InChIKeyFCESLTMWMZZGNC-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.71
Rot. Bonds8

About N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide

N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide (PubChem CID 90656687) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide
PubChem CID90656687
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide
SMILESCN(CCCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H30N4O2S/c1-23(21-11-6-8-19(18-21)22-28(2,26)27)12-7-13-24-14-16-25(17-15-24)20-9-4-3-5-10-20/h3-6,8-11,18,22H,7,12-17H2,1-2H3
InChIKeyFCESLTMWMZZGNC-UHFFFAOYSA-N
XLogP2.71
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide (CID 90656687) is N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide is CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide?
The InChIKey is FCESLTMWMZZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-23(21-11-6-8-19(18-21)22-28(2,26)27)12-7-13-24-14-16-25(17-15-24)20-9-4-3-5-10-20/h3-6,8-11,18,22H,7,12-17H2,1-2H3.
What are the key properties of N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide?
N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 90656687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).