N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide

C23H28ClNO3S — CID 19708721

IUPACN-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
SMILESO=S(=O)(c1ccc2c(Cl)cccc2c1)N(CCCO)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H28ClNO3S/c24-22-4-1-3-17-14-20(5-6-21(17)22)29(27,28)25(7-2-8-26)23-18-10-15-9-16(12-18)13-19(23)11-15/h1,3-6,14-16,18-19,23,26H,2,7-13H2
InChIKeyBIFNVQUYYMZRQE-UHFFFAOYSA-N
MW434.00 g/mol
LogP4.69
Rot. Bonds6

About N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide

N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide (PubChem CID 19708721) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
PubChem CID19708721
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC NameN-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
SMILESO=S(=O)(c1ccc2c(Cl)cccc2c1)N(CCCO)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H28ClNO3S/c24-22-4-1-3-17-14-20(5-6-21(17)22)29(27,28)25(7-2-8-26)23-18-10-15-9-16(12-18)13-19(23)11-15/h1,3-6,14-16,18-19,23,26H,2,7-13H2
InChIKeyBIFNVQUYYMZRQE-UHFFFAOYSA-N
XLogP4.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide?
The IUPAC name of N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide (CID 19708721) is N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide?
The canonical SMILES for N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide is O=S(=O)(c1ccc2c(Cl)cccc2c1)N(CCCO)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide?
The InChIKey is BIFNVQUYYMZRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3S/c24-22-4-1-3-17-14-20(5-6-21(17)22)29(27,28)25(7-2-8-26)23-18-10-15-9-16(12-18)13-19(23)11-15/h1,3-6,14-16,18-19,23,26H,2,7-13H2.
What are the key properties of N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide?
N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide has a molecular weight of 434.00 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-chloro-N-(3-hydroxypropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 19708721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).