N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide

C20H27Cl2NO3S — CID 40844786

IUPACN-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27Cl2NO3S/c1-3-17(20-9-12-6-13(10-20)8-14(7-12)11-20)23-27(24,25)16-5-4-15(21)18(22)19(16)26-2/h4-5,12-14,17,23H,3,6-11H2,1-2H3/t12?,13?,14?,17-,20?/m1/s1
InChIKeyRYMXZBIYXVRKNB-ANCGMVAHSA-N
MW432.41 g/mol
LogP5.28
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide

N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide (PubChem CID 40844786) has the molecular formula C20H27Cl2NO3S and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
PubChem CID40844786
Molecular FormulaC20H27Cl2NO3S
Molecular Weight432.41 g/mol
Exact Mass431.11
IUPAC NameN-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27Cl2NO3S/c1-3-17(20-9-12-6-13(10-20)8-14(7-12)11-20)23-27(24,25)16-5-4-15(21)18(22)19(16)26-2/h4-5,12-14,17,23H,3,6-11H2,1-2H3/t12?,13?,14?,17-,20?/m1/s1
InChIKeyRYMXZBIYXVRKNB-ANCGMVAHSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide (CID 40844786) is N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide is CC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The InChIKey is RYMXZBIYXVRKNB-ANCGMVAHSA-N. The full InChI is InChI=1S/C20H27Cl2NO3S/c1-3-17(20-9-12-6-13(10-20)8-14(7-12)11-20)23-27(24,25)16-5-4-15(21)18(22)19(16)26-2/h4-5,12-14,17,23H,3,6-11H2,1-2H3/t12?,13?,14?,17-,20?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide has a molecular weight of 432.41 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 40844786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).