N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide

C22H29NOS — CID 54499722

IUPACN-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCc1cccc(NC(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2S)c1
InChIInChI=1S/C22H29NOS/c1-15-8-7-9-17(12-15)23-20(24)18-13-16(10-11-19(18)25)22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3,(H,23,24)
InChIKeyYBOZVDHOEOFVCG-UHFFFAOYSA-N
MW355.55 g/mol
LogP6.25
Rot. Bonds4

About N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide

N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 54499722) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID54499722
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC NameN-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCc1cccc(NC(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2S)c1
InChIInChI=1S/C22H29NOS/c1-15-8-7-9-17(12-15)23-20(24)18-13-16(10-11-19(18)25)22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3,(H,23,24)
InChIKeyYBOZVDHOEOFVCG-UHFFFAOYSA-N
XLogP6.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 56.25
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-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
N-(3-methylphenyl)-2-(propylamino)benzamide
CID 62171242
2,4-dibromo-N-(3-methylphenyl)benzamide
CID 103882056
2-bromo-N-(3-methylphenyl)furan-3-carboxamide
CID 106852319
2-[3-(2,4,4-trimethylpentan-2-yl)anilino]acetic acid
CID 151329473
2,5-dibromo-N-(3-methylphenyl)benzamide
CID 1019389
N-(3-methylphenyl)acetamide
CID 10843
2-(3-methylanilino)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 21179492
2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
2-bromo-N-(3-methylphenyl)prop-2-enamide
CID 150882432

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide (CID 54499722) is N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide is Cc1cccc(NC(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2S)c1.
What is the InChIKey of N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is YBOZVDHOEOFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-15-8-7-9-17(12-15)23-20(24)18-13-16(10-11-19(18)25)22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3,(H,23,24).
What are the key properties of N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide?
N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 355.55 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-sulfanyl-5-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 54499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).