N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide

C18H24ClNO3S — CID 585370

IUPACN-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C18H24ClNO3S/c1-23-17-7-15(2-3-16(17)19)24(21,22)20-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3
InChIKeyZSCDKPMHPLWGBU-UHFFFAOYSA-N
MW369.91 g/mol
LogP3.84
Rot. Bonds5

About N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide

N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide (PubChem CID 585370) has the molecular formula C18H24ClNO3S and a molecular weight of 369.91 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
PubChem CID585370
Molecular FormulaC18H24ClNO3S
Molecular Weight369.91 g/mol
Exact Mass369.12
IUPAC NameN-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C18H24ClNO3S/c1-23-17-7-15(2-3-16(17)19)24(21,22)20-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3
InChIKeyZSCDKPMHPLWGBU-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclohexyl-3-methoxybenzenesulfonamide
CID 934975
4-chloro-3-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2978623
N-(1-Adamantylmethyl)-4-methoxybenzenesulfonamide
CID 584875
N-[2-(adamantan-1-yl)ethyl]-5-chloro-2-methoxybenzene-1-sulfonamide
CID 585512
N-[2-(1-Adamantyl)ethyl]-4-methoxybenzenesulfonamide
CID 598878
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-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
CID 3659323
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
4-chloro-3-methoxy-N-phenethylbenzenesulfonamide
CID 8721905
N-[2-(adamantan-1-yl)ethyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 585511

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide (CID 585370) is N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide?
The InChIKey is ZSCDKPMHPLWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3S/c1-23-17-7-15(2-3-16(17)19)24(21,22)20-11-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide?
N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide has a molecular weight of 369.91 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide is sourced from PubChem (CID 585370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).