N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide

C21H29N3O5S — CID 71247643

IUPACN-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29N3O5S/c1-12-4-5-17(24(26)27)11-18(12)30(28,29)23-21(2,3)20(25)22-19-15-7-13-6-14(9-15)10-16(19)8-13/h4-5,11,13-16,19,23H,6-10H2,1-3H3,(H,22,25)
InChIKeyYEFCTMDKOTXJBN-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.90
Rot. Bonds6

About N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide

N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide (PubChem CID 71247643) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
PubChem CID71247643
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29N3O5S/c1-12-4-5-17(24(26)27)11-18(12)30(28,29)23-21(2,3)20(25)22-19-15-7-13-6-14(9-15)10-16(19)8-13/h4-5,11,13-16,19,23H,6-10H2,1-3H3,(H,22,25)
InChIKeyYEFCTMDKOTXJBN-UHFFFAOYSA-N
XLogP2.90
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.90
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)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide (CID 71247643) is N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is YEFCTMDKOTXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-12-4-5-17(24(26)27)11-18(12)30(28,29)23-21(2,3)20(25)22-19-15-7-13-6-14(9-15)10-16(19)8-13/h4-5,11,13-16,19,23H,6-10H2,1-3H3,(H,22,25).
What are the key properties of N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide?
N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 435.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-methyl-2-[(2-methyl-5-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 71247643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).