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

C21H24BrNO4S — CID 41003753

IUPACN-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24BrNO4S/c1-2-10-27-20-8-4-6-17(13-20)21(24)23(19-9-11-28(25,26)15-19)14-16-5-3-7-18(22)12-16/h3-8,12-13,19H,2,9-11,14-15H2,1H3/t19-/m0/s1
InChIKeyWUMKZZNHEIRXOB-IBGZPJMESA-N
MW466.40 g/mol
LogP4.07
Rot. Bonds7

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

N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide (PubChem CID 41003753) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
PubChem CID41003753
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24BrNO4S/c1-2-10-27-20-8-4-6-17(13-20)21(24)23(19-9-11-28(25,26)15-19)14-16-5-3-7-18(22)12-16/h3-8,12-13,19H,2,9-11,14-15H2,1H3/t19-/m0/s1
InChIKeyWUMKZZNHEIRXOB-IBGZPJMESA-N
XLogP4.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
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-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide (CID 41003753) is N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
The InChIKey is WUMKZZNHEIRXOB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-2-10-27-20-8-4-6-17(13-20)21(24)23(19-9-11-28(25,26)15-19)14-16-5-3-7-18(22)12-16/h3-8,12-13,19H,2,9-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide?
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide has a molecular weight of 466.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide is sourced from PubChem (CID 41003753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).