N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride

C16H24BrClN2OS — CID 119781029

IUPACN-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CCCN1)NCCCCSc1ccccc1Br
InChIInChI=1S/C16H23BrN2OS.ClH/c17-14-7-1-2-8-15(14)21-11-4-3-9-19-16(20)12-13-6-5-10-18-13;/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20);1H
InChIKeyKRRXETHMVTWDAD-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.00
Rot. Bonds8

About N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride

N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride (PubChem CID 119781029) has the molecular formula C16H24BrClN2OS and a molecular weight of 407.81 g/mol. Its IUPAC name is N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
PubChem CID119781029
Molecular FormulaC16H24BrClN2OS
Molecular Weight407.81 g/mol
Exact Mass406.05
IUPAC NameN-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
SMILESCl.O=C(CC1CCCN1)NCCCCSc1ccccc1Br
InChIInChI=1S/C16H23BrN2OS.ClH/c17-14-7-1-2-8-15(14)21-11-4-3-9-19-16(20)12-13-6-5-10-18-13;/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20);1H
InChIKeyKRRXETHMVTWDAD-UHFFFAOYSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
CID 119322135
N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
3-(2-bromophenyl)sulfanyl-N-(2-methylpiperidin-3-yl)propanamide;hydrochloride
CID 120573590
N-(2-bromophenyl)-2-pyrrolidin-2-ylacetamide
CID 61371785
N-[3-(2-phenylethoxy)propyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119739702
N-[(2-phenylsulfanylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119777713
N-octyl-2-pyrrolidin-2-ylacetamide
CID 115567860
N-(3-aminopropyl)-2-pyrrolidin-2-ylacetamide
CID 61366460
N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
CID 86958637
N-[3-(1H-benzimidazol-2-yl)propyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119838297
N-[2-(2-fluorophenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 61371407
2-chloro-N-[2-[(2-pyrrolidin-2-ylacetyl)amino]ethyl]benzamide
CID 119703587

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride (CID 119781029) is N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride.
What is the SMILES notation for N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The canonical SMILES for N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride is Cl.O=C(CC1CCCN1)NCCCCSc1ccccc1Br.
What is the InChIKey of N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
The InChIKey is KRRXETHMVTWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS.ClH/c17-14-7-1-2-8-15(14)21-11-4-3-9-19-16(20)12-13-6-5-10-18-13;/h1-2,7-8,13,18H,3-6,9-12H2,(H,19,20);1H.
What are the key properties of N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride?
N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride has a molecular weight of 407.81 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride is sourced from PubChem (CID 119781029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).