N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide

C23H29NO5S — CID 3776200

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H29NO5S/c1-17(2)15-29-22-10-6-19(7-11-22)23(25)24(20-12-13-30(26,27)16-20)14-18-4-8-21(28-3)9-5-18/h4-11,17,20H,12-16H2,1-3H3
InChIKeySCECBGZUNUEOGI-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.56
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide (PubChem CID 3776200) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide
PubChem CID3776200
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H29NO5S/c1-17(2)15-29-22-10-6-19(7-11-22)23(25)24(20-12-13-30(26,27)16-20)14-18-4-8-21(28-3)9-5-18/h4-11,17,20H,12-16H2,1-3H3
InChIKeySCECBGZUNUEOGI-UHFFFAOYSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide (CID 3776200) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide is COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is SCECBGZUNUEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-17(2)15-29-22-10-6-19(7-11-22)23(25)24(20-12-13-30(26,27)16-20)14-18-4-8-21(28-3)9-5-18/h4-11,17,20H,12-16H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 431.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3776200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).