5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

C18H21NO6S — CID 13291996

IUPAC5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(S(=O)(=O)C3CCCCC3)C2=O)cc1C(=O)O
InChIInChI=1S/C18H21NO6S/c1-11-7-8-12(9-14(11)18(22)23)19-16(20)10-15(17(19)21)26(24,25)13-5-3-2-4-6-13/h7-9,13,15H,2-6,10H2,1H3,(H,22,23)
InChIKeySSZQOLAZJVCLNT-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.07
Rot. Bonds4

About 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (PubChem CID 13291996) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
PubChem CID13291996
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(S(=O)(=O)C3CCCCC3)C2=O)cc1C(=O)O
InChIInChI=1S/C18H21NO6S/c1-11-7-8-12(9-14(11)18(22)23)19-16(20)10-15(17(19)21)26(24,25)13-5-3-2-4-6-13/h7-9,13,15H,2-6,10H2,1H3,(H,22,23)
InChIKeySSZQOLAZJVCLNT-UHFFFAOYSA-N
XLogP2.07
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
2-{[1-(2-Ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2872651
2-{[1-(3,4-Dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}benzoic acid
CID 2906361
3-{[(Benzylsulfanyl)acetyl]amino}-2-methylbenzoic acid
CID 974918
2-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
3-(4-Oxo-2-phenyl-3-thiazolidinyl)benzoic acid
CID 4162720
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 827002
3-{[4-(1,1-Dioxido-3-oxoisothiazolidin-2-yl)benzoyl]amino}benzoic acid (21)
CID 52113515
3-{[4-(4,4-Dimethyl-1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoyl]amino}benzoic acid (28)
CID 52113537
3-{[4-(4-Methyl-1,1-dioxido-3-oxoisothiazolidin-2-yl)benzoyl]amino}benzoic acid (24)
CID 52984198
4-[3-[2-(Naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2849862

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (CID 13291996) is 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is Cc1ccc(N2C(=O)CC(S(=O)(=O)C3CCCCC3)C2=O)cc1C(=O)O.
What is the InChIKey of 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The InChIKey is SSZQOLAZJVCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-7-8-12(9-14(11)18(22)23)19-16(20)10-15(17(19)21)26(24,25)13-5-3-2-4-6-13/h7-9,13,15H,2-6,10H2,1H3,(H,22,23).
What are the key properties of 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexylsulfonyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 13291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).