3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide

C12H18ClNO2S — CID 43654108

IUPAC3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCCc1ccccc1
InChIInChI=1S/C12H18ClNO2S/c13-9-5-11-17(15,16)14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2
InChIKeyMSGLHAOLKLPOTA-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.17
Rot. Bonds8

About 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide

3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide (PubChem CID 43654108) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
PubChem CID43654108
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCCc1ccccc1
InChIInChI=1S/C12H18ClNO2S/c13-9-5-11-17(15,16)14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2
InChIKeyMSGLHAOLKLPOTA-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-(3-phenylpropyl)-2-pyridin-2-ylethanesulfonamide
CID 74224453
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
N-[3-(4-fluorophenoxy)propyl]-3-phenylpropane-1-sulfonamide
CID 110288272
N-[2-(cyclopentylsulfamoyl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110345821
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropane-1-sulfonamide
CID 113099122
N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine
CID 91087492
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropane-1-sulfonamide
CID 113103120
N-(chloromethyl)-3-phenylpropan-1-amine
CID 141240015
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110718507
3-phenyl-N-[2-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
CID 110720119
N-[3-(2-phenylethylsulfonylamino)propyl]acetamide
CID 110292134
2-chloro-N-(3-phenylpropyl)pyrimidine-5-sulfonamide
CID 60905954

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide (CID 43654108) is 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCCCc1ccccc1.
What is the InChIKey of 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide?
The InChIKey is MSGLHAOLKLPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c13-9-5-11-17(15,16)14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2.
What are the key properties of 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide?
3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 43654108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).