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

C25H27NO4S — CID 40851271

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H27NO4S/c1-2-14-30-23-11-6-9-20(16-23)25(27)26(22-13-15-31(28,29)18-22)17-21-10-5-8-19-7-3-4-12-24(19)21/h3-12,16,22H,2,13-15,17-18H2,1H3/t22-/m0/s1
InChIKeyJKZIUPHJNUVUED-QFIPXVFZSA-N
MW437.56 g/mol
LogP4.46
Rot. Bonds7

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide (PubChem CID 40851271) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
PubChem CID40851271
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H27NO4S/c1-2-14-30-23-11-6-9-20(16-23)25(27)26(22-13-15-31(28,29)18-22)17-21-10-5-8-19-7-3-4-12-24(19)21/h3-12,16,22H,2,13-15,17-18H2,1H3/t22-/m0/s1
InChIKeyJKZIUPHJNUVUED-QFIPXVFZSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.46
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-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
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
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
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-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-propoxybenzamide
CID 55772522
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide (CID 40851271) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide?
The InChIKey is JKZIUPHJNUVUED-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-2-14-30-23-11-6-9-20(16-23)25(27)26(22-13-15-31(28,29)18-22)17-21-10-5-8-19-7-3-4-12-24(19)21/h3-12,16,22H,2,13-15,17-18H2,1H3/t22-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide has a molecular weight of 437.56 g/mol, XLogP of 4.46, 7 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-(naphthalen-1-ylmethyl)-3-propoxybenzamide is sourced from PubChem (CID 40851271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).