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

C22H29N3O5S — CID 69084184

IUPACN-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O5S/c26-21(22-10-16-6-17(11-22)8-18(7-16)12-22)23-13-15-4-5-24(14-15)31(29,30)20-3-1-2-19(9-20)25(27)28/h1-3,9,15-18H,4-8,10-14H2,(H,23,26)
InChIKeyBZUJEMQVLPGUIG-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.94
Rot. Bonds6

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

N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 69084184) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
PubChem CID69084184
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O5S/c26-21(22-10-16-6-17(11-22)8-18(7-16)12-22)23-13-15-4-5-24(14-15)31(29,30)20-3-1-2-19(9-20)25(27)28/h1-3,9,15-18H,4-8,10-14H2,(H,23,26)
InChIKeyBZUJEMQVLPGUIG-UHFFFAOYSA-N
XLogP2.94
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.94
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)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide (CID 69084184) is N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide is O=C(NCC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is BZUJEMQVLPGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c26-21(22-10-16-6-17(11-22)8-18(7-16)12-22)23-13-15-4-5-24(14-15)31(29,30)20-3-1-2-19(9-20)25(27)28/h1-3,9,15-18H,4-8,10-14H2,(H,23,26).
What are the key properties of N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide?
N-[[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.94, 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)sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 69084184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).