2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C21H23N3O4S2 — CID 40814072

IUPAC2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N[C@H]3CCCc4ccccc43)nc2c1
InChIInChI=1S/C21H23N3O4S2/c1-24(2)30(26,27)15-10-11-19-18(12-15)23-21(28-19)29-13-20(25)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,5,7,9,13H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyRKRHSVJEDSRNMM-KRWDZBQOSA-N
MW445.57 g/mol
LogP3.36
Rot. Bonds6

About 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 40814072) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID40814072
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N[C@H]3CCCc4ccccc43)nc2c1
InChIInChI=1S/C21H23N3O4S2/c1-24(2)30(26,27)15-10-11-19-18(12-15)23-21(28-19)29-13-20(25)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,5,7,9,13H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyRKRHSVJEDSRNMM-KRWDZBQOSA-N
XLogP3.36
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 26835633
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 42977326
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836231
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836233
2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55373450
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94482718
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7826172
1-[3-(dimethylsulfamoyl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47032068
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41093974

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 40814072) is 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)N[C@H]3CCCc4ccccc43)nc2c1.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is RKRHSVJEDSRNMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-24(2)30(26,27)15-10-11-19-18(12-15)23-21(28-19)29-13-20(25)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,5,7,9,13H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 40814072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).