N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide

C21H29N3O2S — CID 110284609

IUPACN-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@@H](C)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O2S/c1-18-8-6-7-11-21(18)27(25,26)22-19(2)16-23-12-14-24(15-13-23)17-20-9-4-3-5-10-20/h3-11,19,22H,12-17H2,1-2H3/t19-/m0/s1
InChIKeyFSWNDAMJSMESHD-IBGZPJMESA-N
MW387.55 g/mol
LogP2.48
Rot. Bonds7

About N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide

N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 110284609) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
PubChem CID110284609
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@@H](C)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3O2S/c1-18-8-6-7-11-21(18)27(25,26)22-19(2)16-23-12-14-24(15-13-23)17-20-9-4-3-5-10-20/h3-11,19,22H,12-17H2,1-2H3/t19-/m0/s1
InChIKeyFSWNDAMJSMESHD-IBGZPJMESA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide (CID 110284609) is N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N[C@@H](C)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is FSWNDAMJSMESHD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-18-8-6-7-11-21(18)27(25,26)22-19(2)16-23-12-14-24(15-13-23)17-20-9-4-3-5-10-20/h3-11,19,22H,12-17H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 110284609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).