N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

C20H28N4O3S2 — CID 98439659

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H28N4O3S2/c1-3-24-18-7-6-15(29(21,26)27)10-17(18)23-20(24)28-11-19(25)22-12(2)16-9-13-4-5-14(16)8-13/h6-7,10,12-14,16H,3-5,8-9,11H2,1-2H3,(H,22,25)(H2,21,26,27)/t12-,13+,14+,16-/m0/s1
InChIKeyJXUBNYDFTNBUGI-NHIYQJMISA-N
MW436.60 g/mol
LogP2.74
Rot. Bonds7

About N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 98439659) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID98439659
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H28N4O3S2/c1-3-24-18-7-6-15(29(21,26)27)10-17(18)23-20(24)28-11-19(25)22-12(2)16-9-13-4-5-14(16)8-13/h6-7,10,12-14,16H,3-5,8-9,11H2,1-2H3,(H,22,25)(H2,21,26,27)/t12-,13+,14+,16-/m0/s1
InChIKeyJXUBNYDFTNBUGI-NHIYQJMISA-N
XLogP2.74
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 129376220
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 98514360
1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488379
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98407008
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 112785346
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 98415719

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (CID 98439659) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is JXUBNYDFTNBUGI-NHIYQJMISA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-3-24-18-7-6-15(29(21,26)27)10-17(18)23-20(24)28-11-19(25)22-12(2)16-9-13-4-5-14(16)8-13/h6-7,10,12-14,16H,3-5,8-9,11H2,1-2H3,(H,22,25)(H2,21,26,27)/t12-,13+,14+,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 436.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 98439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).