N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide

C19H27NO4S — CID 4309324

IUPACN-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO4S/c1-23-17-2-4-18(5-3-17)25(21,22)20-6-7-24-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3
InChIKeyBRTCCSVCTPCPCG-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide

N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 4309324) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide
PubChem CID4309324
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO4S/c1-23-17-2-4-18(5-3-17)25(21,22)20-6-7-24-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3
InChIKeyBRTCCSVCTPCPCG-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
CID 3361071
2-{adamantyloxy[(4-methoxyphenyl)sulfonyl]-amino}-N-hydroxyacetamide
CID 44423679
Benzenesulfonamide, N-[2-(adamantan-1-yloxy)ethyl]-2,5-dimethoxy-
CID 4679609
2-[1-adamantyloxy-(4-methoxyphenyl)sulfonylamino]-N-hydroxyacetamide
CID 127036461
N-(2-(3,5-dimethylphenoxy)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 30867131
4-methoxy-N-[(1S,2S)-2-phenylmethoxycyclohexyl]benzenesulfonamide
CID 76321967
N-(1-Adamantylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 584842
N-(1-Adamantylmethyl)-4-methoxybenzenesulfonamide
CID 584875
N-[2-(1-Adamantyloxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 585371
N-[2-(1-Adamantyloxy)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 585619
N-[2-(1-Adamantyl)ethyl]-4-methoxybenzenesulfonamide
CID 598878
N-[2-(1-Adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 608453

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide (CID 4309324) is N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is BRTCCSVCTPCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-23-17-2-4-18(5-3-17)25(21,22)20-6-7-24-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide?
N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 4309324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).