(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C17H15F2NO3S2 — CID 99589046

IUPAC(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc(F)cc1F)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C17H15F2NO3S2/c18-13-6-5-12(15(19)9-13)10-25(22,23)20-17(21)16-14-4-2-1-3-11(14)7-8-24-16/h1-6,9,16H,7-8,10H2,(H,20,21)/t16-/m1/s1
InChIKeyOHPUYYWJUPUTPA-MRXNPFEDSA-N
MW383.44 g/mol
LogP2.94
Rot. Bonds4

About (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 99589046) has the molecular formula C17H15F2NO3S2 and a molecular weight of 383.44 g/mol. Its IUPAC name is (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID99589046
Molecular FormulaC17H15F2NO3S2
Molecular Weight383.44 g/mol
Exact Mass383.05
IUPAC Name(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccc(F)cc1F)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C17H15F2NO3S2/c18-13-6-5-12(15(19)9-13)10-25(22,23)20-17(21)16-14-4-2-1-3-11(14)7-8-24-16/h1-6,9,16H,7-8,10H2,(H,20,21)/t16-/m1/s1
InChIKeyOHPUYYWJUPUTPA-MRXNPFEDSA-N
XLogP2.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 120605171
(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97320409

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 99589046) is (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NS(=O)(=O)Cc1ccc(F)cc1F)[C@@H]1SCCc2ccccc21.
What is the InChIKey of (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is OHPUYYWJUPUTPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15F2NO3S2/c18-13-6-5-12(15(19)9-13)10-25(22,23)20-17(21)16-14-4-2-1-3-11(14)7-8-24-16/h1-6,9,16H,7-8,10H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2,4-difluorophenyl)methylsulfonyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 99589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).