4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide

C15H20BrNOS — CID 107031479

IUPAC4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
SMILESCC1CCCCCC1NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H20BrNOS/c1-10-5-3-2-4-6-13(10)17-15(18)12-8-7-11(16)9-14(12)19/h7-10,13,19H,2-6H2,1H3,(H,17,18)
InChIKeyNMWRKUBFPGVBBY-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.44
Rot. Bonds2

About 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide

4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide (PubChem CID 107031479) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
PubChem CID107031479
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
SMILESCC1CCCCCC1NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H20BrNOS/c1-10-5-3-2-4-6-13(10)17-15(18)12-8-7-11(16)9-14(12)19/h7-10,13,19H,2-6H2,1H3,(H,17,18)
InChIKeyNMWRKUBFPGVBBY-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.44
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

4-bromo-2-hydroxy-N-(2-methylcyclohexyl)benzamide
CID 63524339
4-bromo-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1234531
4-bromo-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 1234533
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
CID 107027442
5-bromo-N-[(1R,2R)-2-methylcyclohexyl]-1H-indole-3-carboxamide
CID 25362200
2-bromo-5-methyl-N-(2-methylcycloheptyl)benzamide
CID 81109910
2,4-dihydroxy-N-(2-methylcycloheptyl)benzamide
CID 103714355
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
4-bromo-N-(2-bromocycloheptyl)-2-methylbenzamide
CID 113395123
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
2-amino-4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107221910

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide (CID 107031479) is 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide is CC1CCCCCC1NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide?
The InChIKey is NMWRKUBFPGVBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-10-5-3-2-4-6-13(10)17-15(18)12-8-7-11(16)9-14(12)19/h7-10,13,19H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide?
4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide has a molecular weight of 342.30 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107031479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).