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

C21H25NO4S — CID 7123222

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyMANMWNRNKXZAOP-IBGZPJMESA-N
MW387.50 g/mol
LogP3.30
Rot. Bonds7

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

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide (PubChem CID 7123222) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
PubChem CID7123222
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1
InChIKeyMANMWNRNKXZAOP-IBGZPJMESA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-benzyl-3-(difluoromethoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 8781850
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide (CID 7123222) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The InChIKey is MANMWNRNKXZAOP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide has a molecular weight of 387.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide is sourced from PubChem (CID 7123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).