3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite

C12H17NO4S — CID 156742248

IUPAC3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite
SMILESCc1ccc(C(=O)N(C)CCCOS(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)12(14)13(2)8-3-9-17-18(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPIAVNLIJTRXNJZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.61
Rot. Bonds6

About 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite

3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite (PubChem CID 156742248) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite.

Molecular Properties

Compound Name3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite
PubChem CID156742248
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite
SMILESCc1ccc(C(=O)N(C)CCCOS(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)12(14)13(2)8-3-9-17-18(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyPIAVNLIJTRXNJZ-UHFFFAOYSA-N
XLogP1.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-N,4-dimethylbenzamide
CID 107206029
4-amino-N-(3-methoxypropyl)-N-methylbenzamide;hydrochloride
CID 119754957
4-iodo-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676165
N-methyl-N-[3-(4-methylanilino)propyl]benzamide
CID 14872050
N-methyl-4-(4-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 131950645
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
N-(2-methoxyethyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 70804384
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(3-bromopropyl)-4-ethyl-N-methylbenzamide
CID 106441145
N-(5-hydroxypentyl)-N,6-dimethylpyridine-3-carboxamide
CID 107201918

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite?
The IUPAC name of 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite (CID 156742248) is 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite.
What is the SMILES notation for 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite?
The canonical SMILES for 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite is Cc1ccc(C(=O)N(C)CCCOS(=O)O)cc1.
What is the InChIKey of 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite?
The InChIKey is PIAVNLIJTRXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)12(14)13(2)8-3-9-17-18(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite?
3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite has a molecular weight of 271.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite is sourced from PubChem (CID 156742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).