(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

C21H30N2O4S — CID 95074305

IUPAC(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC2CCCCCCC2)cc1C
InChIInChI=1S/C21H30N2O4S/c1-15-10-11-18(14-16(15)2)28(26,27)23-19(12-13-20(23)24)21(25)22-17-8-6-4-3-5-7-9-17/h10-11,14,17,19H,3-9,12-13H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyJLTLQNLVNVDHCX-IBGZPJMESA-N
MW406.55 g/mol
LogP3.21
Rot. Bonds4

About (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 95074305) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
PubChem CID95074305
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC2CCCCCCC2)cc1C
InChIInChI=1S/C21H30N2O4S/c1-15-10-11-18(14-16(15)2)28(26,27)23-19(12-13-20(23)24)21(25)22-17-8-6-4-3-5-7-9-17/h10-11,14,17,19H,3-9,12-13H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyJLTLQNLVNVDHCX-IBGZPJMESA-N
XLogP3.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 110387732
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072389
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1294852
(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059375
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 53029577
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 93059335
N-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53029582
1-(4-fluorophenyl)sulfonyl-N-(4-methylcyclohexyl)-5-oxopyrrolidine-2-carboxamide
CID 53008162
N-(3-chloro-4-methoxyphenyl)-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 53087217
(2S)-1-(3,4-dimethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95074323

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide (CID 95074305) is (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NC2CCCCCCC2)cc1C.
What is the InChIKey of (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JLTLQNLVNVDHCX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-15-10-11-18(14-16(15)2)28(26,27)23-19(12-13-20(23)24)21(25)22-17-8-6-4-3-5-7-9-17/h10-11,14,17,19H,3-9,12-13H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95074305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).