N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide

C17H29ClN2O2S — CID 98349934

IUPACN-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCCC1
InChIInChI=1S/C17H29ClN2O2S/c18-17-10-14-7-15(11-17)9-16(8-14,12-17)13-19-23(21,22)20-5-3-1-2-4-6-20/h14-15,19H,1-13H2/t14-,15-,16?,17?/m1/s1
InChIKeyIDINFQHVHVMPIV-NUWOQIAWSA-N
MW360.95 g/mol
LogP3.27
Rot. Bonds4

About N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide

N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide (PubChem CID 98349934) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide
PubChem CID98349934
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC NameN-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCCC1
InChIInChI=1S/C17H29ClN2O2S/c18-17-10-14-7-15(11-17)9-16(8-14,12-17)13-19-23(21,22)20-5-3-1-2-4-6-20/h14-15,19H,1-13H2/t14-,15-,16?,17?/m1/s1
InChIKeyIDINFQHVHVMPIV-NUWOQIAWSA-N
XLogP3.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 53.27
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-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide?
The IUPAC name of N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide (CID 98349934) is N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide is O=S(=O)(NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCCCC1.
What is the InChIKey of N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide?
The InChIKey is IDINFQHVHVMPIV-NUWOQIAWSA-N. The full InChI is InChI=1S/C17H29ClN2O2S/c18-17-10-14-7-15(11-17)9-16(8-14,12-17)13-19-23(21,22)20-5-3-1-2-4-6-20/h14-15,19H,1-13H2/t14-,15-,16?,17?/m1/s1.
What are the key properties of N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide?
N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide has a molecular weight of 360.95 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]azepane-1-sulfonamide is sourced from PubChem (CID 98349934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).