3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide

C14H21ClN2O2S — CID 60959543

IUPAC3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H21ClN2O2S/c15-7-4-10-20(18,19)16-14-6-3-5-13(11-14)12-17-8-1-2-9-17/h3,5-6,11,16H,1-2,4,7-10,12H2
InChIKeyBVZRAEZPZNOMDJ-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.65
Rot. Bonds7

About 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide

3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide (PubChem CID 60959543) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
PubChem CID60959543
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H21ClN2O2S/c15-7-4-10-20(18,19)16-14-6-3-5-13(11-14)12-17-8-1-2-9-17/h3,5-6,11,16H,1-2,4,7-10,12H2
InChIKeyBVZRAEZPZNOMDJ-UHFFFAOYSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-2-sulfonamide
CID 64590840
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
CID 86803114
2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 107651406
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 61274374
3-chloro-N-(2,3-dihydro-1H-inden-5-yl)propane-1-sulfonamide
CID 43654045
3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
CID 43705969
N-[3-(pyrazol-1-ylmethyl)phenyl]butane-1-sulfonamide
CID 22205844
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide (CID 60959543) is 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide is O=S(=O)(CCCCl)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The InChIKey is BVZRAEZPZNOMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c15-7-4-10-20(18,19)16-14-6-3-5-13(11-14)12-17-8-1-2-9-17/h3,5-6,11,16H,1-2,4,7-10,12H2.
What are the key properties of 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide?
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide has a molecular weight of 316.85 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 60959543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).