(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide

C20H22F2N2O2S — CID 142433432

IUPAC(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C20H22F2N2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-16(21)17(22)11-12/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25)/t18-,27-/m0/s1
InChIKeyWHKBMXBYQGGRNM-MYUZEXMDSA-N
MW392.47 g/mol
LogP4.26
Rot. Bonds4

About (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide

(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide (PubChem CID 142433432) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide.

Molecular Properties

Compound Name(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide
PubChem CID142433432
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C20H22F2N2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-16(21)17(22)11-12/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25)/t18-,27-/m0/s1
InChIKeyWHKBMXBYQGGRNM-MYUZEXMDSA-N
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane
CID 160612753
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium
CID 174143013
(1S)-N-(3-chloro-4-fluorophenyl)-1-(cyclopropylsulfamoylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 151604410
[(1S)-4-[(4-fluoro-3-methylphenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl] carbamate
CID 153315365
pyridin-2-ylmethyl N-[(1S)-4-[(4-fluoro-3-methylphenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433440
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
N-(4,6-difluoro-2,3-dihydro-1H-inden-1-yl)-2-methylpropane-2-sulfinamide;molecular hydrogen
CID 144905149
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
(4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652783
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 153315333
(1S)-N-phenyl-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 146690514

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide?
The IUPAC name of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide (CID 142433432) is (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide.
What is the SMILES notation for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide?
The canonical SMILES for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide is CC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide?
The InChIKey is WHKBMXBYQGGRNM-MYUZEXMDSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-16(21)17(22)11-12/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25)/t18-,27-/m0/s1.
What are the key properties of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide?
(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide has a molecular weight of 392.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide is sourced from PubChem (CID 142433432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).