N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C20H29N3O6S — CID 3518682

IUPACN-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCC1CCCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C20H29N3O6S/c1-14-6-5-7-17(15(14)2)21-20(24)13-29-19-9-8-16(12-18(19)23(25)26)30(27,28)22-10-3-4-11-22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,21,24)
InChIKeyAOAFAOIUMHYXIF-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.70
Rot. Bonds7

About N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 3518682) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID3518682
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESCC1CCCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C20H29N3O6S/c1-14-6-5-7-17(15(14)2)21-20(24)13-29-19-9-8-16(12-18(19)23(25)26)30(27,28)22-10-3-4-11-22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,21,24)
InChIKeyAOAFAOIUMHYXIF-UHFFFAOYSA-N
XLogP2.70
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 3518682) is N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is CC1CCCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is AOAFAOIUMHYXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-14-6-5-7-17(15(14)2)21-20(24)13-29-19-9-8-16(12-18(19)23(25)26)30(27,28)22-10-3-4-11-22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 439.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 3518682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).