1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid

C21H30N2O5S — CID 69487116

IUPAC1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)NC1CCC(N2CCC(C(=O)O)C2=O)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H30N2O5S/c1-14(2)22-16-8-9-19(23-11-10-18(20(23)24)21(25)26)15(12-16)13-29(27,28)17-6-4-3-5-7-17/h3-7,14-16,18-19,22H,8-13H2,1-2H3,(H,25,26)
InChIKeyZHZRSVMVGIJHAH-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.93
Rot. Bonds7

About 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid

1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 69487116) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID69487116
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)NC1CCC(N2CCC(C(=O)O)C2=O)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H30N2O5S/c1-14(2)22-16-8-9-19(23-11-10-18(20(23)24)21(25)26)15(12-16)13-29(27,28)17-6-4-3-5-7-17/h3-7,14-16,18-19,22H,8-13H2,1-2H3,(H,25,26)
InChIKeyZHZRSVMVGIJHAH-UHFFFAOYSA-N
XLogP1.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69034064
[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 69037180
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 87854845
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide
CID 69036988
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
(3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
CID 91427347
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 21088176
[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
CID 69037982
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide
CID 87668000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid (CID 69487116) is 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid is CC(C)NC1CCC(N2CCC(C(=O)O)C2=O)C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZHZRSVMVGIJHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-14(2)22-16-8-9-19(23-11-10-18(20(23)24)21(25)26)15(12-16)13-29(27,28)17-6-4-3-5-7-17/h3-7,14-16,18-19,22H,8-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid?
1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69487116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).