4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide

C15H21BrN2OS — CID 119551624

IUPAC4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide
SMILESCN(C(=O)CCCSc1ccc(Br)cc1)C1CCNC1
InChIInChI=1S/C15H21BrN2OS/c1-18(13-8-9-17-11-13)15(19)3-2-10-20-14-6-4-12(16)5-7-14/h4-7,13,17H,2-3,8-11H2,1H3
InChIKeyLZIOKGAOOQQNGJ-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.14
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide

4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide (PubChem CID 119551624) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide
PubChem CID119551624
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide
SMILESCN(C(=O)CCCSc1ccc(Br)cc1)C1CCNC1
InChIInChI=1S/C15H21BrN2OS/c1-18(13-8-9-17-11-13)15(19)3-2-10-20-14-6-4-12(16)5-7-14/h4-7,13,17H,2-3,8-11H2,1H3
InChIKeyLZIOKGAOOQQNGJ-UHFFFAOYSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)sulfanyl-N-methyl-N-piperidin-4-ylpropanamide
CID 119444658
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119554487
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142
4-(3-bromophenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552447
2-(4-bromophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550503
N-methyl-3-methylsulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553749
4-(2-ethoxyphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119554526
4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119461530
N',N'-diethyl-N-methyl-N-pyrrolidin-3-ylpentanediamide
CID 119550914
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
N,4,4-trimethyl-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119554778
4-bromo-N-[3-[methyl(piperidin-4-yl)amino]-3-oxopropyl]benzamide
CID 119443848

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide (CID 119551624) is 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide is CN(C(=O)CCCSc1ccc(Br)cc1)C1CCNC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide?
The InChIKey is LZIOKGAOOQQNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-18(13-8-9-17-11-13)15(19)3-2-10-20-14-6-4-12(16)5-7-14/h4-7,13,17H,2-3,8-11H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide?
4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide has a molecular weight of 357.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide is sourced from PubChem (CID 119551624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).