4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

C19H24ClFN2O3S — CID 86702839

IUPAC4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(NCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C19H24ClFN2O3S/c1-27(25,26)23-18(24)14-5-15(20)17(6-16(14)21)22-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13,22H,2-4,7-10H2,1H3,(H,23,24)
InChIKeyYNYNRFRTSRAGCR-UHFFFAOYSA-N
MW414.93 g/mol
LogP3.80
Rot. Bonds5

About 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide

4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86702839) has the molecular formula C19H24ClFN2O3S and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86702839
Molecular FormulaC19H24ClFN2O3S
Molecular Weight414.93 g/mol
Exact Mass414.12
IUPAC Name4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(NCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C19H24ClFN2O3S/c1-27(25,26)23-18(24)14-5-15(20)17(6-16(14)21)22-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13,22H,2-4,7-10H2,1H3,(H,23,24)
InChIKeyYNYNRFRTSRAGCR-UHFFFAOYSA-N
XLogP3.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide (CID 86702839) is 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(NCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is YNYNRFRTSRAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3S/c1-27(25,26)23-18(24)14-5-15(20)17(6-16(14)21)22-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13,22H,2-4,7-10H2,1H3,(H,23,24).
What are the key properties of 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 414.93 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86702839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).