N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide

C13H15BrClNOS — CID 113227505

IUPACN-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESC=C(Br)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H15BrClNOS/c1-10(14)9-16-13(17)3-2-8-18-12-6-4-11(15)5-7-12/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyRWUFUVPWNKMZGI-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.24
Rot. Bonds7

About N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide

N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 113227505) has the molecular formula C13H15BrClNOS and a molecular weight of 348.69 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID113227505
Molecular FormulaC13H15BrClNOS
Molecular Weight348.69 g/mol
Exact Mass346.97
IUPAC NameN-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESC=C(Br)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H15BrClNOS/c1-10(14)9-16-13(17)3-2-8-18-12-6-4-11(15)5-7-12/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyRWUFUVPWNKMZGI-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
CID 112792876

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide (CID 113227505) is N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide is C=C(Br)CNC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is RWUFUVPWNKMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNOS/c1-10(14)9-16-13(17)3-2-8-18-12-6-4-11(15)5-7-12/h4-7H,1-3,8-9H2,(H,16,17).
What are the key properties of N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide?
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 348.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 113227505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).