N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide

C10H12BrNO4S — CID 20688410

IUPACN-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
SMILESCc1cc(SOOO)ccc1C(=O)NCCBr
InChIInChI=1S/C10H12BrNO4S/c1-7-6-8(17-16-15-14)2-3-9(7)10(13)12-5-4-11/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyHXIHSXOFTHZTHF-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.55
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide

N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide (PubChem CID 20688410) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
PubChem CID20688410
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC NameN-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
SMILESCc1cc(SOOO)ccc1C(=O)NCCBr
InChIInChI=1S/C10H12BrNO4S/c1-7-6-8(17-16-15-14)2-3-9(7)10(13)12-5-4-11/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyHXIHSXOFTHZTHF-UHFFFAOYSA-N
XLogP2.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484
N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide
CID 20582488
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
2,4-dibromo-N-(2-bromoethyl)benzamide
CID 107941215
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid
CID 79456990
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide (CID 20688410) is N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide is Cc1cc(SOOO)ccc1C(=O)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide?
The InChIKey is HXIHSXOFTHZTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-7-6-8(17-16-15-14)2-3-9(7)10(13)12-5-4-11/h2-3,6,14H,4-5H2,1H3,(H,12,13).
What are the key properties of N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide?
N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide has a molecular weight of 322.18 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide is sourced from PubChem (CID 20688410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).