N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide

C15H26ClNO2S — CID 79586166

IUPACN-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26ClNO2S/c1-11(8-16)9-20(18,19)17-10-15-5-12-2-13(6-15)4-14(3-12)7-15/h11-14,17H,2-10H2,1H3
InChIKeyACUIMBIJBGRSNW-UHFFFAOYSA-N
MW319.90 g/mol
LogP3.00
Rot. Bonds6

About N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide

N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide (PubChem CID 79586166) has the molecular formula C15H26ClNO2S and a molecular weight of 319.90 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide
PubChem CID79586166
Molecular FormulaC15H26ClNO2S
Molecular Weight319.90 g/mol
Exact Mass319.14
IUPAC NameN-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26ClNO2S/c1-11(8-16)9-20(18,19)17-10-15-5-12-2-13(6-15)4-14(3-12)7-15/h11-14,17H,2-10H2,1H3
InChIKeyACUIMBIJBGRSNW-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide (CID 79586166) is N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide?
The InChIKey is ACUIMBIJBGRSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO2S/c1-11(8-16)9-20(18,19)17-10-15-5-12-2-13(6-15)4-14(3-12)7-15/h11-14,17H,2-10H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide?
N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide has a molecular weight of 319.90 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-chloro-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79586166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).