N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide

C22H28N2O4S — CID 78819601

IUPACN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
SMILESCN(C)CCCN(C(=O)c1ccc(Oc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O4S/c1-23(2)14-6-15-24(19-13-16-29(26,27)17-19)22(25)18-9-11-21(12-10-18)28-20-7-4-3-5-8-20/h3-5,7-12,19H,6,13-17H2,1-2H3
InChIKeyLPEBUPOACIYZKO-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.06
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide (PubChem CID 78819601) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
PubChem CID78819601
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
SMILESCN(C)CCCN(C(=O)c1ccc(Oc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O4S/c1-23(2)14-6-15-24(19-13-16-29(26,27)17-19)22(25)18-9-11-21(12-10-18)28-20-7-4-3-5-8-20/h3-5,7-12,19H,6,13-17H2,1-2H3
InChIKeyLPEBUPOACIYZKO-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
CID 40797086
5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 78851999
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78837678
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 78840940
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide (CID 78819601) is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide is CN(C)CCCN(C(=O)c1ccc(Oc2ccccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide?
The InChIKey is LPEBUPOACIYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-23(2)14-6-15-24(19-13-16-29(26,27)17-19)22(25)18-9-11-21(12-10-18)28-20-7-4-3-5-8-20/h3-5,7-12,19H,6,13-17H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide?
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide is sourced from PubChem (CID 78819601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).