N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide

C14H16BrNO2S3 — CID 8813969

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSCc2ccc(Br)s2)cc1
InChIInChI=1S/C14H16BrNO2S3/c1-11-2-5-13(6-3-11)21(17,18)16-8-9-19-10-12-4-7-14(15)20-12/h2-7,16H,8-10H2,1H3
InChIKeyWSEYQXPRMVNJBJ-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.03
Rot. Bonds7

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 8813969) has the molecular formula C14H16BrNO2S3 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID8813969
Molecular FormulaC14H16BrNO2S3
Molecular Weight406.39 g/mol
Exact Mass404.95
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSCc2ccc(Br)s2)cc1
InChIInChI=1S/C14H16BrNO2S3/c1-11-2-5-13(6-3-11)21(17,18)16-8-9-19-10-12-4-7-14(15)20-12/h2-7,16H,8-10H2,1H3
InChIKeyWSEYQXPRMVNJBJ-UHFFFAOYSA-N
XLogP4.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 5068638
4-bromo-3-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzenesulfonamide
CID 8814279
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-amino-N-[(5-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 61127357
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 2197756
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide (CID 8813969) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSCc2ccc(Br)s2)cc1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is WSEYQXPRMVNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S3/c1-11-2-5-13(6-3-11)21(17,18)16-8-9-19-10-12-4-7-14(15)20-12/h2-7,16H,8-10H2,1H3.
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 406.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 8813969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).