N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

C21H29N3O2S — CID 110405212

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H29N3O2S/c1-17(2)19-6-10-21(11-7-19)27(25,26)22-16-18-4-8-20(9-5-18)24-14-12-23(3)13-15-24/h4-11,17,22H,12-16H2,1-3H3
InChIKeyCEONTVQYWSIQKG-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.04
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 110405212) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID110405212
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H29N3O2S/c1-17(2)19-6-10-21(11-7-19)27(25,26)22-16-18-4-8-20(9-5-18)24-14-12-23(3)13-15-24/h4-11,17,22H,12-16H2,1-3H3
InChIKeyCEONTVQYWSIQKG-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 110405209
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474
N-[(1-methyl-6-oxo-3-pyridinyl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 110730591
4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
CID 7210705
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53278543
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 110405212) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is CEONTVQYWSIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17(2)19-6-10-21(11-7-19)27(25,26)22-16-18-4-8-20(9-5-18)24-14-12-23(3)13-15-24/h4-11,17,22H,12-16H2,1-3H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 110405212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).