N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

C20H21NO4S2 — CID 9047941

IUPACN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESO=C(N[C@@H]1CCOc2ccccc21)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO4S2/c22-20(21-17-9-11-25-18-7-3-1-5-15(17)18)16-6-2-4-8-19(16)26-14-10-12-27(23,24)13-14/h1-8,14,17H,9-13H2,(H,21,22)/t14-,17+/m0/s1
InChIKeyCMCOXLGBTHTPEW-WMLDXEAASA-N
MW403.53 g/mol
LogP3.22
Rot. Bonds4

About N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (PubChem CID 9047941) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
PubChem CID9047941
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESO=C(N[C@@H]1CCOc2ccccc21)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21NO4S2/c22-20(21-17-9-11-25-18-7-3-1-5-15(17)18)16-6-2-4-8-19(16)26-14-10-12-27(23,24)13-14/h1-8,14,17H,9-13H2,(H,21,22)/t14-,17+/m0/s1
InChIKeyCMCOXLGBTHTPEW-WMLDXEAASA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94148995
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 45351416
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-ethylsulfonylbenzamide
CID 8819779
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 119140846
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (CID 9047941) is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is O=C(N[C@@H]1CCOc2ccccc21)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The InChIKey is CMCOXLGBTHTPEW-WMLDXEAASA-N. The full InChI is InChI=1S/C20H21NO4S2/c22-20(21-17-9-11-25-18-7-3-1-5-15(17)18)16-6-2-4-8-19(16)26-14-10-12-27(23,24)13-14/h1-8,14,17H,9-13H2,(H,21,22)/t14-,17+/m0/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is sourced from PubChem (CID 9047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).