4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide

C12H25ClN2O2S — CID 114516550

IUPAC4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
SMILESCN1CCC(CCNS(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C12H25ClN2O2S/c1-15-9-5-12(6-10-15)4-8-14-18(16,17)11-3-2-7-13/h12,14H,2-11H2,1H3
InChIKeyHCDMYSBZLITLKA-UHFFFAOYSA-N
MW296.86 g/mol
LogP1.66
Rot. Bonds8

About 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide

4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide (PubChem CID 114516550) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
PubChem CID114516550
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
SMILESCN1CCC(CCNS(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C12H25ClN2O2S/c1-15-9-5-12(6-10-15)4-8-14-18(16,17)11-3-2-7-13/h12,14H,2-11H2,1H3
InChIKeyHCDMYSBZLITLKA-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 106082653
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114516179
4-chloro-N-(3-cyclopropylpropyl)butane-1-sulfonamide
CID 116816598
4-chloro-N-(3-cyclopentylpropyl)butane-1-sulfonamide
CID 105055639
3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]propane-1-sulfonamide
CID 61250445
4-(3-chloropropyl)-1-methylpiperidine;hydrochloride
CID 154791310
4-chloro-N-(2-piperidin-1-ylethyl)butane-1-sulfonamide
CID 116816051
3-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]propane-1-sulfonamide
CID 61241657
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide
CID 116815189
4-(2-chloroethyl)-1-methylpiperidine
CID 22568277
N-(2-cyclobutylethyl)-4-(ethylamino)butane-1-sulfonamide
CID 113479488
N-(2-cyclopentylethyl)propane-1-sulfonamide
CID 61383726

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide (CID 114516550) is 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide is CN1CCC(CCNS(=O)(=O)CCCCCl)CC1.
What is the InChIKey of 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide?
The InChIKey is HCDMYSBZLITLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O2S/c1-15-9-5-12(6-10-15)4-8-14-18(16,17)11-3-2-7-13/h12,14H,2-11H2,1H3.
What are the key properties of 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide?
4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide has a molecular weight of 296.86 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 114516550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).