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

C20H27Cl2NO3S — CID 3281063

IUPACN-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCCC(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
InChIKeyRYMXZBIYXVRKNB-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.28
Rot. Bonds6

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

N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide (PubChem CID 3281063) has the molecular formula C20H27Cl2NO3S and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
PubChem CID3281063
Molecular FormulaC20H27Cl2NO3S
Molecular Weight432.41 g/mol
Exact Mass431.11
IUPAC NameN-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
SMILESCCC(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
InChIKeyRYMXZBIYXVRKNB-UHFFFAOYSA-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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Related Compounds

N-(1-Adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
CID 585370
N-[2-(adamantan-1-yl)ethyl]-5-chloro-2-methoxybenzene-1-sulfonamide
CID 585512
N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
CID 3302395
N-[(adamantan-1-yl)methyl]-3,4-dichloro-2-methoxybenzene-1-sulfonamide
CID 3441951
N-[1-(adamantan-1-yl)propyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 3942844
N-[1-(adamantan-1-yl)propyl]-5-chloro-2-methoxybenzene-1-sulfonamide
CID 3967542
1-[(4-Adamantanylpiperazinyl)sulfonyl]-3,4-dichloro-2-methoxybenzene
CID 5173346
N-[2-(adamantan-1-yl)ethyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 585511
3,4-dichloro-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 1242669
N-[2-(adamantan-1-yl)ethyl]-3,4-dichloro-2-methoxybenzene-1-sulfonamide
CID 3631611
Benzenesulfonamide, N-(adamantan-1-yl)methyl-5-chloro-2-methoxy-
CID 4375785
N-[2-(1-adamantyloxy)ethyl]-3,4-dichloro-2-methoxybenzenesulfonamide
CID 4584451

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide (CID 3281063) is N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
The InChIKey is RYMXZBIYXVRKNB-UHFFFAOYSA-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.
What are the key properties of N-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide?
N-[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-[1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 3281063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).