2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide

C13H17ClN2O2S — CID 107034416

IUPAC2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
SMILESCC(C)CNC(=O)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-8(2)6-15-12(17)7-16-13(18)10-5-9(19)3-4-11(10)14/h3-5,8,19H,6-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHEYZZXSZAWYENV-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.13
Rot. Bonds5

About 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide

2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide (PubChem CID 107034416) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
PubChem CID107034416
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
SMILESCC(C)CNC(=O)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-8(2)6-15-12(17)7-16-13(18)10-5-9(19)3-4-11(10)14/h3-5,8,19H,6-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHEYZZXSZAWYENV-UHFFFAOYSA-N
XLogP2.13
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
CID 107031103
2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
CID 107031763
5-chloro-2-hydroxy-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 49167744
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
CID 107027369
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
N-(2-methylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107019509
4,5-dichloro-1-N,2-N-bis(2-methylpropyl)benzene-1,2-dicarboxamide
CID 23967386
2-fluoro-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 40623473
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
2-bromo-4-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 112704947
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide (CID 107034416) is 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide is CC(C)CNC(=O)CNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide?
The InChIKey is HEYZZXSZAWYENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8(2)6-15-12(17)7-16-13(18)10-5-9(19)3-4-11(10)14/h3-5,8,19H,6-7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide?
2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide has a molecular weight of 300.81 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107034416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).