2-chloro-N-octan-4-yl-5-sulfanylbenzamide

C15H22ClNOS — CID 106023995

IUPAC2-chloro-N-octan-4-yl-5-sulfanylbenzamide
SMILESCCCCC(CCC)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C15H22ClNOS/c1-3-5-7-11(6-4-2)17-15(18)13-10-12(19)8-9-14(13)16/h8-11,19H,3-7H2,1-2H3,(H,17,18)
InChIKeyZINFHZJCSGCQKJ-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.72
Rot. Bonds7

About 2-chloro-N-octan-4-yl-5-sulfanylbenzamide

2-chloro-N-octan-4-yl-5-sulfanylbenzamide (PubChem CID 106023995) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-N-octan-4-yl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-octan-4-yl-5-sulfanylbenzamide
PubChem CID106023995
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name2-chloro-N-octan-4-yl-5-sulfanylbenzamide
SMILESCCCCC(CCC)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C15H22ClNOS/c1-3-5-7-11(6-4-2)17-15(18)13-10-12(19)8-9-14(13)16/h8-11,19H,3-7H2,1-2H3,(H,17,18)
InChIKeyZINFHZJCSGCQKJ-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-octan-4-yl-4-sulfanylbenzamide
CID 114138154
2-amino-4-bromo-N-octan-4-ylbenzamide
CID 102978718
2-amino-4-methyl-N-octan-4-ylbenzamide
CID 106027828
N-(1-aminohexan-2-yl)-2-chloro-5-methylsulfanylbenzamide;hydrochloride
CID 119667367
2-amino-5-methyl-N-octan-4-ylbenzamide
CID 106021787
5-amino-2-bromo-N-octan-4-ylbenzamide
CID 106021624
5-methyl-2-(methylamino)-N-octan-4-ylbenzamide
CID 106027859
N-(1-aminohexan-2-yl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119668857
5-amino-2,4-dimethyl-N-octan-4-ylbenzamide
CID 106021805
2-hydrazinyl-4-methyl-N-octan-4-ylbenzamide
CID 106025859
N-(1-aminopentan-2-yl)-2-chloro-5-methylsulfanylbenzamide
CID 65191370
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-octan-4-yl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-octan-4-yl-5-sulfanylbenzamide (CID 106023995) is 2-chloro-N-octan-4-yl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-octan-4-yl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-octan-4-yl-5-sulfanylbenzamide is CCCCC(CCC)NC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-octan-4-yl-5-sulfanylbenzamide?
The InChIKey is ZINFHZJCSGCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-3-5-7-11(6-4-2)17-15(18)13-10-12(19)8-9-14(13)16/h8-11,19H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-N-octan-4-yl-5-sulfanylbenzamide?
2-chloro-N-octan-4-yl-5-sulfanylbenzamide has a molecular weight of 299.87 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-octan-4-yl-5-sulfanylbenzamide is sourced from PubChem (CID 106023995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).