4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide

C20H27FN2O2S — CID 71040296

IUPAC4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1C=CC(C(=O)NC2C=C3CC(F)CC3=CC2)=CC1
InChIInChI=1S/C20H27FN2O2S/c1-20(2,3)26(25)23-17-7-4-13(5-8-17)19(24)22-18-9-6-14-10-16(21)11-15(14)12-18/h4-7,12,16-18,23H,8-11H2,1-3H3,(H,22,24)
InChIKeyJGTMLEHPKUKYPY-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.17
Rot. Bonds4

About 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 71040296) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID71040296
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Name4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1C=CC(C(=O)NC2C=C3CC(F)CC3=CC2)=CC1
InChIInChI=1S/C20H27FN2O2S/c1-20(2,3)26(25)23-17-7-4-13(5-8-17)19(24)22-18-9-6-14-10-16(21)11-15(14)12-18/h4-7,12,16-18,23H,8-11H2,1-3H3,(H,22,24)
InChIKeyJGTMLEHPKUKYPY-UHFFFAOYSA-N
XLogP3.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide (CID 71040296) is 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide is CC(C)(C)S(=O)NC1C=CC(C(=O)NC2C=C3CC(F)CC3=CC2)=CC1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JGTMLEHPKUKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-20(2,3)26(25)23-17-7-4-13(5-8-17)19(24)22-18-9-6-14-10-16(21)11-15(14)12-18/h4-7,12,16-18,23H,8-11H2,1-3H3,(H,22,24).
What are the key properties of 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 378.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 71040296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).