N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide

C23H29NO4S — CID 7499592

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H29NO4S/c1-3-13-28-22-7-5-6-20(15-22)23(25)24(21-12-14-29(26,27)17-21)16-19-10-8-18(4-2)9-11-19/h5-11,15,21H,3-4,12-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyZDKZISKENAVIDA-NRFANRHFSA-N
MW415.56 g/mol
LogP3.87
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide (PubChem CID 7499592) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
PubChem CID7499592
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H29NO4S/c1-3-13-28-22-7-5-6-20(15-22)23(25)24(21-12-14-29(26,27)17-21)16-19-10-8-18(4-2)9-11-19/h5-11,15,21H,3-4,12-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyZDKZISKENAVIDA-NRFANRHFSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.87
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-(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
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
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-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide (CID 7499592) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide?
The InChIKey is ZDKZISKENAVIDA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-3-13-28-22-7-5-6-20(15-22)23(25)24(21-12-14-29(26,27)17-21)16-19-10-8-18(4-2)9-11-19/h5-11,15,21H,3-4,12-14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide has a molecular weight of 415.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide is sourced from PubChem (CID 7499592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).