N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide

C19H21NO3S — CID 40561453

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO3S/c1-15-7-5-6-10-18(15)19(21)20(13-16-8-3-2-4-9-16)17-11-12-24(22,23)14-17/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyRSORGLAACQCPKY-KRWDZBQOSA-N
MW343.45 g/mol
LogP2.82
Rot. Bonds4

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (PubChem CID 40561453) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
PubChem CID40561453
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO3S/c1-15-7-5-6-10-18(15)19(21)20(13-16-8-3-2-4-9-16)17-11-12-24(22,23)14-17/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyRSORGLAACQCPKY-KRWDZBQOSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 99939004
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (CID 40561453) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The InChIKey is RSORGLAACQCPKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-7-5-6-10-18(15)19(21)20(13-16-8-3-2-4-9-16)17-11-12-24(22,23)14-17/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide has a molecular weight of 343.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide is sourced from PubChem (CID 40561453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).