N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide

C15H21BrClNOS — CID 80670603

IUPACN-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C15H21BrClNOS/c1-4-11(5-2)18(9-8-16)15(19)13-10-12(20-3)6-7-14(13)17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyAXTMJWKATYMRRU-UHFFFAOYSA-N
MW378.76 g/mol
LogP5.09
Rot. Bonds7

About N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide

N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide (PubChem CID 80670603) has the molecular formula C15H21BrClNOS and a molecular weight of 378.76 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
PubChem CID80670603
Molecular FormulaC15H21BrClNOS
Molecular Weight378.76 g/mol
Exact Mass377.02
IUPAC NameN-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCBr)C(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C15H21BrClNOS/c1-4-11(5-2)18(9-8-16)15(19)13-10-12(20-3)6-7-14(13)17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyAXTMJWKATYMRRU-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.76
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 63395991
2-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026543
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)-propan-2-ylamino]acetate
CID 61022655
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
CID 106503099
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-methylsulfanylbenzamide
CID 113339473
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
2-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethyl-5-methylsulfanylbenzamide
CID 55592511
2-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-methylsulfanylbenzamide
CID 79381069

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide (CID 80670603) is N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide is CCC(CC)N(CCBr)C(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide?
The InChIKey is AXTMJWKATYMRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNOS/c1-4-11(5-2)18(9-8-16)15(19)13-10-12(20-3)6-7-14(13)17/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide?
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide has a molecular weight of 378.76 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 80670603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).