N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine

C16H26ClN3O2S — CID 20774726

IUPACN-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine
SMILESCN1CCC[C@@H]1CCCCNS(=O)(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O2S/c1-20-12-4-6-16(20)5-2-3-11-18-23(21,22)19-13-14-7-9-15(17)10-8-14/h7-10,16,18-19H,2-6,11-13H2,1H3/t16-/m0/s1
InChIKeyDWYASFAGMXHPCN-INIZCTEOSA-N
MW359.92 g/mol
LogP2.53
Rot. Bonds9

About N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine

N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine (PubChem CID 20774726) has the molecular formula C16H26ClN3O2S and a molecular weight of 359.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine
PubChem CID20774726
Molecular FormulaC16H26ClN3O2S
Molecular Weight359.92 g/mol
Exact Mass359.14
IUPAC NameN-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine
SMILESCN1CCC[C@@H]1CCCCNS(=O)(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O2S/c1-20-12-4-6-16(20)5-2-3-11-18-23(21,22)19-13-14-7-9-15(17)10-8-14/h7-10,16,18-19H,2-6,11-13H2,1H3/t16-/m0/s1
InChIKeyDWYASFAGMXHPCN-INIZCTEOSA-N
XLogP2.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 52.53
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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Related Compounds

N-[(4-chlorophenyl)methylsulfamoyl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-amine
CID 20774720
N-[2-(4-chlorophenyl)ethylsulfamoyl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-amine
CID 20774702
4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
N-benzyl-3-(1-methylpyrrolidin-2-yl)propan-1-amine
CID 102569971
tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
CID 20774742
4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
N-[(4-chlorophenyl)methyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106023332
(2R)-N-[(4-chlorophenyl)methyl]-2-methylpiperidine-1-sulfonamide
CID 35288491
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
(2R)-2-[2-[2-(4-chlorophenoxy)phenoxy]ethyl]-1-methylpyrrolidine
CID 124942694
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 126442594

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine (CID 20774726) is N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine is CN1CCC[C@@H]1CCCCNS(=O)(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine?
The InChIKey is DWYASFAGMXHPCN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26ClN3O2S/c1-20-12-4-6-16(20)5-2-3-11-18-23(21,22)19-13-14-7-9-15(17)10-8-14/h7-10,16,18-19H,2-6,11-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine?
N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine has a molecular weight of 359.92 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylsulfamoyl]-4-[(2S)-1-methylpyrrolidin-2-yl]butan-1-amine is sourced from PubChem (CID 20774726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).