N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide

C20H22ClNO4S — CID 7472329

IUPACN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-2-26-19-9-5-16(6-10-19)20(23)22(18-11-12-27(24,25)14-18)13-15-3-7-17(21)8-4-15/h3-10,18H,2,11-14H2,1H3/t18-/m0/s1
InChIKeySIDQGEJIODEVKG-SFHVURJKSA-N
MW407.92 g/mol
LogP3.57
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide

N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide (PubChem CID 7472329) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
PubChem CID7472329
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-2-26-19-9-5-16(6-10-19)20(23)22(18-11-12-27(24,25)14-18)13-15-3-7-17(21)8-4-15/h3-10,18H,2,11-14H2,1H3/t18-/m0/s1
InChIKeySIDQGEJIODEVKG-SFHVURJKSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide (CID 7472329) is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
The InChIKey is SIDQGEJIODEVKG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-2-26-19-9-5-16(6-10-19)20(23)22(18-11-12-27(24,25)14-18)13-15-3-7-17(21)8-4-15/h3-10,18H,2,11-14H2,1H3/t18-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide?
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide has a molecular weight of 407.92 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide is sourced from PubChem (CID 7472329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).