N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide

C22H33ClN2O3S — CID 71249060

IUPACN-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide
SMILESCC1=C(Cl)C=CCC1(C)S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H33ClN2O3S/c1-13-18(23)6-5-7-22(13,4)29(27,28)25-21(2,3)20(26)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h5-6,14-17,19,25H,7-12H2,1-4H3,(H,24,26)
InChIKeyQFWLLKRMMAFBLU-UHFFFAOYSA-N
MW441.04 g/mol
LogP3.86
Rot. Bonds5

About N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide

N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide (PubChem CID 71249060) has the molecular formula C22H33ClN2O3S and a molecular weight of 441.04 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide
PubChem CID71249060
Molecular FormulaC22H33ClN2O3S
Molecular Weight441.04 g/mol
Exact Mass440.19
IUPAC NameN-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide
SMILESCC1=C(Cl)C=CCC1(C)S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H33ClN2O3S/c1-13-18(23)6-5-7-22(13,4)29(27,28)25-21(2,3)20(26)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h5-6,14-17,19,25H,7-12H2,1-4H3,(H,24,26)
InChIKeyQFWLLKRMMAFBLU-UHFFFAOYSA-N
XLogP3.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.04
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide?
The IUPAC name of N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide (CID 71249060) is N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide.
What is the SMILES notation for N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide?
The canonical SMILES for N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide is CC1=C(Cl)C=CCC1(C)S(=O)(=O)NC(C)(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide?
The InChIKey is QFWLLKRMMAFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O3S/c1-13-18(23)6-5-7-22(13,4)29(27,28)25-21(2,3)20(26)24-19-16-9-14-8-15(11-16)12-17(19)10-14/h5-6,14-17,19,25H,7-12H2,1-4H3,(H,24,26).
What are the key properties of N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide?
N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide has a molecular weight of 441.04 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[(3-chloro-1,2-dimethylcyclohexa-2,4-dien-1-yl)sulfonylamino]-2-methylpropanamide is sourced from PubChem (CID 71249060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).