2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide

C14H20ClNO2S — CID 107027369

IUPAC2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
SMILESCC(C)CCOCCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H20ClNO2S/c1-10(2)5-7-18-8-6-16-14(17)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3,(H,16,17)
InChIKeyFOCYNFULUIXMTB-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.42
Rot. Bonds7

About 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide

2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide (PubChem CID 107027369) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
PubChem CID107027369
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
SMILESCC(C)CCOCCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H20ClNO2S/c1-10(2)5-7-18-8-6-16-14(17)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3,(H,16,17)
InChIKeyFOCYNFULUIXMTB-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(2-hydroxyethoxy)ethyl]-5-sulfanylbenzamide
CID 107028417
2-[(2-chloro-5-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034131
5-chloro-2-hydrazinyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 62243489
2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107034416
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
5-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533216
3-bromo-2-chloro-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103989334
2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
CID 107031763
2-amino-5-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 62508898
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
CID 107031103
2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide
CID 107028301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide (CID 107027369) is 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide is CC(C)CCOCCNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide?
The InChIKey is FOCYNFULUIXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-10(2)5-7-18-8-6-16-14(17)12-9-11(19)3-4-13(12)15/h3-4,9-10,19H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide?
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide has a molecular weight of 301.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).