N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide

C21H27N3O5S — CID 71247753

IUPACN-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C21H27N3O5S/c25-20(22-19-15-9-13-8-14(11-15)12-16(19)10-13)21(6-1-7-21)23-30(28,29)18-4-2-17(3-5-18)24(26)27/h2-5,13-16,19,23H,1,6-12H2,(H,22,25)
InChIKeyFSGIEWWVIAJXHM-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.74
Rot. Bonds6

About N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide

N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide (PubChem CID 71247753) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide
PubChem CID71247753
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C21H27N3O5S/c25-20(22-19-15-9-13-8-14(11-15)12-16(19)10-13)21(6-1-7-21)23-30(28,29)18-4-2-17(3-5-18)24(26)27/h2-5,13-16,19,23H,1,6-12H2,(H,22,25)
InChIKeyFSGIEWWVIAJXHM-UHFFFAOYSA-N
XLogP2.74
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide (CID 71247753) is N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide?
The InChIKey is FSGIEWWVIAJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c25-20(22-19-15-9-13-8-14(11-15)12-16(19)10-13)21(6-1-7-21)23-30(28,29)18-4-2-17(3-5-18)24(26)27/h2-5,13-16,19,23H,1,6-12H2,(H,22,25).
What are the key properties of N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide?
N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(4-nitrophenyl)sulfonylamino]cyclobutane-1-carboxamide is sourced from PubChem (CID 71247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).