(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide

C20H22ClFN2O3S — CID 134348603

IUPAC(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C20H22ClFN2O3S/c1-20(2,3)28(26)24-17-9-10-27-18-13(17)5-4-6-14(18)19(25)23-12-7-8-16(22)15(21)11-12/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,25)/t17-,28-/m0/s1
InChIKeyVNUCFFDIOLERPG-HPGBDJQBSA-N
MW424.93 g/mol
LogP4.61
Rot. Bonds4

About (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide

(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 134348603) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID134348603
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCC(C)(C)[S@](=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21
InChIInChI=1S/C20H22ClFN2O3S/c1-20(2,3)28(26)24-17-9-10-27-18-13(17)5-4-6-14(18)19(25)23-12-7-8-16(22)15(21)11-12/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,25)/t17-,28-/m0/s1
InChIKeyVNUCFFDIOLERPG-HPGBDJQBSA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
(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
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348541
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 134348560

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide (CID 134348603) is (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide is CC(C)(C)[S@](=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.
What is the InChIKey of (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is VNUCFFDIOLERPG-HPGBDJQBSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-20(2,3)28(26)24-17-9-10-27-18-13(17)5-4-6-14(18)19(25)23-12-7-8-16(22)15(21)11-12/h4-8,11,17,24H,9-10H2,1-3H3,(H,23,25)/t17-,28-/m0/s1.
What are the key properties of (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide?
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 134348603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).