2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide

C16H16ClNO2S — CID 107028301

IUPAC2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide
SMILESO=C(NCCCOc1ccccc1)c1cc(S)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c17-15-8-7-13(21)11-14(15)16(19)18-9-4-10-20-12-5-2-1-3-6-12/h1-3,5-8,11,21H,4,9-10H2,(H,18,19)
InChIKeyMUPNKFDKPGCOKN-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.83
Rot. Bonds6

About 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide

2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide (PubChem CID 107028301) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide
PubChem CID107028301
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide
SMILESO=C(NCCCOc1ccccc1)c1cc(S)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c17-15-8-7-13(21)11-14(15)16(19)18-9-4-10-20-12-5-2-1-3-6-12/h1-3,5-8,11,21H,4,9-10H2,(H,18,19)
InChIKeyMUPNKFDKPGCOKN-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.83
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-5-hydroxy-N-(3-phenoxypropyl)benzamide
CID 106501748
2-fluoro-N-(2-phenoxyethyl)-5-sulfanylbenzamide
CID 107026803
2,5-dichloro-N-(2-phenoxyethyl)pyridine-4-carboxamide
CID 114918295
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-[(2-chloro-5-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034131
2-chloro-N-[2-(2-hydroxyethoxy)ethyl]-5-sulfanylbenzamide
CID 107028417
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
2-chloro-N-[4-(dimethylamino)butyl]-5-sulfanylbenzamide
CID 107027522
2,5-dihydroxy-N-(3-phenoxypropyl)benzamide
CID 107722899
2,5-dibromo-N-(2-phenoxyethyl)benzamide
CID 114372083
2-chloro-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]benzamide
CID 26676807
2,4-dimethoxy-N-(3-phenoxypropyl)benzamide
CID 51256264

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide (CID 107028301) is 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide is O=C(NCCCOc1ccccc1)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide?
The InChIKey is MUPNKFDKPGCOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-15-8-7-13(21)11-14(15)16(19)18-9-4-10-20-12-5-2-1-3-6-12/h1-3,5-8,11,21H,4,9-10H2,(H,18,19).
What are the key properties of 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide?
2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide has a molecular weight of 321.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-phenoxypropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107028301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).