N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide

C16H25N3O3S — CID 17226728

IUPACN-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3S/c1-3-4-8-17-23(21,22)15-7-5-6-14(13-15)16(20)19-11-9-18(2)10-12-19/h5-7,13,17H,3-4,8-12H2,1-2H3
InChIKeyPOBOOTNXWWTBDL-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.15
Rot. Bonds6

About N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide

N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 17226728) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID17226728
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3S/c1-3-4-8-17-23(21,22)15-7-5-6-14(13-15)16(20)19-11-9-18(2)10-12-19/h5-7,13,17H,3-4,8-12H2,1-2H3
InChIKeyPOBOOTNXWWTBDL-UHFFFAOYSA-N
XLogP1.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
N-tert-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064276
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
3-(piperidine-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 72877749
N-[2-(dimethylamino)ethyl]-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063964
N-[3-(dimethylamino)propyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677143
N-butyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 39383401
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
N-(3-methoxypropyl)-4-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109059876
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide (CID 17226728) is N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide is CCCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is POBOOTNXWWTBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-4-8-17-23(21,22)15-7-5-6-14(13-15)16(20)19-11-9-18(2)10-12-19/h5-7,13,17H,3-4,8-12H2,1-2H3.
What are the key properties of N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 17226728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).