N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide

C21H27NO4S — CID 70827350

IUPACN-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide
SMILESCCCCOc1cc(C(=O)N(C)CCS(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H27NO4S/c1-4-5-14-26-20-16-17(11-12-19(20)25-3)21(23)22(2)13-15-27(24)18-9-7-6-8-10-18/h6-12,16H,4-5,13-15H2,1-3H3
InChIKeyRSMPRBGFPASEPN-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.75
Rot. Bonds10

About N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide

N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide (PubChem CID 70827350) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide
PubChem CID70827350
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide
SMILESCCCCOc1cc(C(=O)N(C)CCS(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H27NO4S/c1-4-5-14-26-20-16-17(11-12-19(20)25-3)21(23)22(2)13-15-27(24)18-9-7-6-8-10-18/h6-12,16H,4-5,13-15H2,1-3H3
InChIKeyRSMPRBGFPASEPN-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
4-butoxy-N-ethyl-3-methoxy-N-phenylbenzamide
CID 134028659
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814
4-(2-amino-2-oxoethoxy)-3-methoxy-N-methyl-N-(2-phenoxyethyl)benzamide
CID 17431378
4-methoxy-3-pentoxybenzamide
CID 82041442
4-butoxy-3-methoxybenzamide
CID 47102628
3-amino-N-[2-(2-methoxyphenoxy)ethyl]-N,4-dimethylbenzamide
CID 86780225
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20994313
3-ethoxy-4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 134028026
4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 9302117

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide (CID 70827350) is N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide is CCCCOc1cc(C(=O)N(C)CCS(=O)c2ccccc2)ccc1OC.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide?
The InChIKey is RSMPRBGFPASEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-5-14-26-20-16-17(11-12-19(20)25-3)21(23)22(2)13-15-27(24)18-9-7-6-8-10-18/h6-12,16H,4-5,13-15H2,1-3H3.
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide?
N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide has a molecular weight of 389.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 70827350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).