2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide

C11H14ClNO2S — CID 107031103

IUPAC2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
SMILESCC(CO)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-7(6-14)5-13-11(15)9-4-8(16)2-3-10(9)12/h2-4,7,14,16H,5-6H2,1H3,(H,13,15)
InChIKeyLUDLBPMZGBXSFL-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.99
Rot. Bonds4

About 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide

2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide (PubChem CID 107031103) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
PubChem CID107031103
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
SMILESCC(CO)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-7(6-14)5-13-11(15)9-4-8(16)2-3-10(9)12/h2-4,7,14,16H,5-6H2,1H3,(H,13,15)
InChIKeyLUDLBPMZGBXSFL-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.99
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-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
CID 107031763
2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107034416
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740
2-chloro-5-hydroxy-N-(4-hydroxy-2-methylbutyl)benzamide
CID 106502483
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
3,5-dichloro-N-(3-hydroxy-2-methylpropyl)-2-iodobenzamide
CID 65036837
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
CID 107027369
2-chloro-N-[2-(2-hydroxyethoxy)ethyl]-5-sulfanylbenzamide
CID 107028417
2-[(3-hydroxy-2-methylpropyl)carbamoyl]benzoic acid
CID 65034048
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide (CID 107031103) is 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide is CC(CO)CNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide?
The InChIKey is LUDLBPMZGBXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(6-14)5-13-11(15)9-4-8(16)2-3-10(9)12/h2-4,7,14,16H,5-6H2,1H3,(H,13,15).
What are the key properties of 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide?
2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide has a molecular weight of 259.76 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107031103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).