4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C20H27N3O4S — CID 124721436

IUPAC4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(C[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H27N3O4S/c1-4-22-17-8-7-16(28(26,27)21(2)3)11-18(17)23(20(25)19(22)24)12-15-10-13-5-6-14(15)9-13/h7-8,11,13-15H,4-6,9-10,12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyACWBKXUMLGBPAM-KKUMJFAQSA-N
MW405.52 g/mol
LogP1.87
Rot. Bonds5

About 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 124721436) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID124721436
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(C[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H27N3O4S/c1-4-22-17-8-7-16(28(26,27)21(2)3)11-18(17)23(20(25)19(22)24)12-15-10-13-5-6-14(15)9-13/h7-8,11,13-15H,4-6,9-10,12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyACWBKXUMLGBPAM-KKUMJFAQSA-N
XLogP1.87
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55404206
4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55554248
1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55359265
1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 24667569
3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 11944467
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 11936521
phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
CID 30872740
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-N,3-dimethylbenzenesulfonamide
CID 63687042
N-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylsulfamoyl)benzamide
CID 133231330
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(dimethylsulfamoyl)benzamide
CID 125073112
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbenzenesulfonamide
CID 63689580
1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47024940

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 124721436) is 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is CCn1c(=O)c(=O)n(C[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is ACWBKXUMLGBPAM-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-22-17-8-7-16(28(26,27)21(2)3)11-18(17)23(20(25)19(22)24)12-15-10-13-5-6-14(15)9-13/h7-8,11,13-15H,4-6,9-10,12H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 405.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 124721436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).