butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate

C16H32ClN3O4S — CID 91080746

IUPACbutyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N(CCCN(C)C)S(=O)(=O)CCl)CC1
InChIInChI=1S/C16H32ClN3O4S/c1-4-5-13-24-16(21)19-11-7-15(8-12-19)20(25(22,23)14-17)10-6-9-18(2)3/h15H,4-14H2,1-3H3
InChIKeyWYVCZJKBOZNQCX-UHFFFAOYSA-N
MW397.97 g/mol
LogP2.17
Rot. Bonds10

About butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate

butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate (PubChem CID 91080746) has the molecular formula C16H32ClN3O4S and a molecular weight of 397.97 g/mol. Its IUPAC name is butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate
PubChem CID91080746
Molecular FormulaC16H32ClN3O4S
Molecular Weight397.97 g/mol
Exact Mass397.18
IUPAC Namebutyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N(CCCN(C)C)S(=O)(=O)CCl)CC1
InChIInChI=1S/C16H32ClN3O4S/c1-4-5-13-24-16(21)19-11-7-15(8-12-19)20(25(22,23)14-17)10-6-9-18(2)3/h15H,4-14H2,1-3H3
InChIKeyWYVCZJKBOZNQCX-UHFFFAOYSA-N
XLogP2.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate (CID 91080746) is butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(N(CCCN(C)C)S(=O)(=O)CCl)CC1.
What is the InChIKey of butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate?
The InChIKey is WYVCZJKBOZNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32ClN3O4S/c1-4-5-13-24-16(21)19-11-7-15(8-12-19)20(25(22,23)14-17)10-6-9-18(2)3/h15H,4-14H2,1-3H3.
What are the key properties of butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate?
butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate has a molecular weight of 397.97 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[chloromethylsulfonyl-[3-(dimethylamino)propyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91080746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).