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

C19H26N4O3S2 — CID 129376220

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N4O3S2/c1-11(15-8-12-3-4-13(15)7-12)21-18(24)10-27-19-22-16-9-14(28(20,25)26)5-6-17(16)23(19)2/h5-6,9,11-13,15H,3-4,7-8,10H2,1-2H3,(H,21,24)(H2,20,25,26)/t11-,12-,13-,15-/m0/s1
InChIKeyVURUUZFRBGNENC-ABHRYQDASA-N
MW422.58 g/mol
LogP2.25
Rot. Bonds6

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

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 129376220) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID129376220
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N4O3S2/c1-11(15-8-12-3-4-13(15)7-12)21-18(24)10-27-19-22-16-9-14(28(20,25)26)5-6-17(16)23(19)2/h5-6,9,11-13,15H,3-4,7-8,10H2,1-2H3,(H,21,24)(H2,20,25,26)/t11-,12-,13-,15-/m0/s1
InChIKeyVURUUZFRBGNENC-ABHRYQDASA-N
XLogP2.25
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 98439659
N-[(1R)-1,2-diphenylethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 25405082
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 98514360
N-(2-methylbutan-2-yl)-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 39968687
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51108120
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98732017
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 98415719
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-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 5150805

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (CID 129376220) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is VURUUZFRBGNENC-ABHRYQDASA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-11(15-8-12-3-4-13(15)7-12)21-18(24)10-27-19-22-16-9-14(28(20,25)26)5-6-17(16)23(19)2/h5-6,9,11-13,15H,3-4,7-8,10H2,1-2H3,(H,21,24)(H2,20,25,26)/t11-,12-,13-,15-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 422.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 129376220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).