N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine

C14H22ClN3O2S — CID 10520543

IUPACN-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=S(=O)(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c15-14-6-4-13(5-7-14)12-17-21(19,20)16-8-3-11-18-9-1-2-10-18/h4-7,16-17H,1-3,8-12H2
InChIKeyXIVFBKSCKVFFIX-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.75
Rot. Bonds8

About N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 10520543) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID10520543
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC NameN-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=S(=O)(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c15-14-6-4-13(5-7-14)12-17-21(19,20)16-8-3-11-18-9-1-2-10-18/h4-7,16-17H,1-3,8-12H2
InChIKeyXIVFBKSCKVFFIX-UHFFFAOYSA-N
XLogP1.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 10520543) is N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine is O=S(=O)(NCCCN1CCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is XIVFBKSCKVFFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c15-14-6-4-13(5-7-14)12-17-21(19,20)16-8-3-11-18-9-1-2-10-18/h4-7,16-17H,1-3,8-12H2.
What are the key properties of N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 331.87 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylsulfamoyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 10520543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).