4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide

C18H24ClNO2S — CID 27234242

IUPAC4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide
SMILESC[C@]12CC3CC(NS(=O)(=O)c4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C18H24ClNO2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)20-23(21,22)15-5-3-14(19)4-6-15/h3-6,13,20H,7-12H2,1-2H3/t13?,16-,17+,18?
InChIKeyCEPNXBKLSXTQQH-DWLODGJJSA-N
MW353.92 g/mol
LogP4.37
Rot. Bonds3

About 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide

4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide (PubChem CID 27234242) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide
PubChem CID27234242
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Name4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide
SMILESC[C@]12CC3CC(NS(=O)(=O)c4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C18H24ClNO2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)20-23(21,22)15-5-3-14(19)4-6-15/h3-6,13,20H,7-12H2,1-2H3/t13?,16-,17+,18?
InChIKeyCEPNXBKLSXTQQH-DWLODGJJSA-N
XLogP4.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide (CID 27234242) is 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide is C[C@]12CC3CC(NS(=O)(=O)c4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide?
The InChIKey is CEPNXBKLSXTQQH-DWLODGJJSA-N. The full InChI is InChI=1S/C18H24ClNO2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)20-23(21,22)15-5-3-14(19)4-6-15/h3-6,13,20H,7-12H2,1-2H3/t13?,16-,17+,18?.
What are the key properties of 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide?
4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide has a molecular weight of 353.92 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,5R)-3,5-dimethyl-1-adamantyl]benzenesulfonamide is sourced from PubChem (CID 27234242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).