tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium

C20H22ClFN2O2S — CID 174143013

IUPACtert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C20H22ClFN2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-17(22)16(21)11-12/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25)/t18-,27?/m0/s1
InChIKeyRLMTZKXQXMZRKF-HSYKDVHTSA-N
MW408.93 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium (PubChem CID 174143013) has the molecular formula C20H22ClFN2O2S and a molecular weight of 408.93 g/mol. Its IUPAC name is tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium
PubChem CID174143013
Molecular FormulaC20H22ClFN2O2S
Molecular Weight408.93 g/mol
Exact Mass408.11
IUPAC Nametert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C20H22ClFN2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-17(22)16(21)11-12/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25)/t18-,27?/m0/s1
InChIKeyRLMTZKXQXMZRKF-HSYKDVHTSA-N
XLogP4.77
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(3-chloro-4-fluorophenyl)-1-(cyclopropylsulfamoylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 151604410
(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
(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 142433432
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 153315333
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80719146
N-(3-chloro-4-fluorophenyl)-2-methoxy-2,3-dihydro-1H-indene-4-carboxamide
CID 142433532
methyl N-[(1R,2R)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433551
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
[(1R,2R)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 154032167
N-(3-chloro-4-fluorophenyl)-2-iodobenzamide
CID 615783

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium (CID 174143013) is tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium?
The InChIKey is RLMTZKXQXMZRKF-HSYKDVHTSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-17(22)16(21)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 tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium has a molecular weight of 408.93 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).