N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide

C23H31N3O5S — CID 42635223

IUPACN-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O5S/c27-22(23-12-16-8-17(13-23)10-18(9-16)14-23)24-15-20-4-1-2-7-25(20)32(30,31)21-6-3-5-19(11-21)26(28)29/h3,5-6,11,16-18,20H,1-2,4,7-10,12-15H2,(H,24,27)
InChIKeyJBWQWTZRCHIHKZ-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.47
Rot. Bonds6

About N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide

N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide (PubChem CID 42635223) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
PubChem CID42635223
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC NameN-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O5S/c27-22(23-12-16-8-17(13-23)10-18(9-16)14-23)24-15-20-4-1-2-7-25(20)32(30,31)21-6-3-5-19(11-21)26(28)29/h3,5-6,11,16-18,20H,1-2,4,7-10,12-15H2,(H,24,27)
InChIKeyJBWQWTZRCHIHKZ-UHFFFAOYSA-N
XLogP3.47
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide (CID 42635223) is N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide is O=C(NCC1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
The InChIKey is JBWQWTZRCHIHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c27-22(23-12-16-8-17(13-23)10-18(9-16)14-23)24-15-20-4-1-2-7-25(20)32(30,31)21-6-3-5-19(11-21)26(28)29/h3,5-6,11,16-18,20H,1-2,4,7-10,12-15H2,(H,24,27).
What are the key properties of N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide?
N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 42635223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).