N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide

C21H29N3O5S — CID 54755101

IUPACN-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)(CC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O5S/c1-20(2,23-30(28,29)18-5-3-4-17(9-18)24(26)27)13-19(25)22-21-10-14-6-15(11-21)8-16(7-14)12-21/h3-5,9,14-16,23H,6-8,10-13H2,1-2H3,(H,22,25)
InChIKeyMFBRFXLYMXUWPQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.13
Rot. Bonds7

About N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide

N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide (PubChem CID 54755101) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide
PubChem CID54755101
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide
SMILESCC(C)(CC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O5S/c1-20(2,23-30(28,29)18-5-3-4-17(9-18)24(26)27)13-19(25)22-21-10-14-6-15(11-21)8-16(7-14)12-21/h3-5,9,14-16,23H,6-8,10-13H2,1-2H3,(H,22,25)
InChIKeyMFBRFXLYMXUWPQ-UHFFFAOYSA-N
XLogP3.13
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.13
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-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide?
The IUPAC name of N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide (CID 54755101) is N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide is CC(C)(CC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide?
The InChIKey is MFBRFXLYMXUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-20(2,23-30(28,29)18-5-3-4-17(9-18)24(26)27)13-19(25)22-21-10-14-6-15(11-21)8-16(7-14)12-21/h3-5,9,14-16,23H,6-8,10-13H2,1-2H3,(H,22,25).
What are the key properties of N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide?
N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide has a molecular weight of 435.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-methyl-3-[(3-nitrophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 54755101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).