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

C23H30N2O3S2 — CID 78819618

IUPACN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(CSc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H30N2O3S2/c1-24(2)14-6-15-25(21-13-16-30(27,28)18-21)23(26)20-11-9-19(10-12-20)17-29-22-7-4-3-5-8-22/h3-5,7-12,21H,6,13-18H2,1-2H3
InChIKeyMDCAWGCDCPRQCP-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.56
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide (PubChem CID 78819618) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
PubChem CID78819618
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(CSc2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H30N2O3S2/c1-24(2)14-6-15-25(21-13-16-30(27,28)18-21)23(26)20-11-9-19(10-12-20)17-29-22-7-4-3-5-8-22/h3-5,7-12,21H,6,13-18H2,1-2H3
InChIKeyMDCAWGCDCPRQCP-UHFFFAOYSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.56
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-phenoxybenzamide
CID 78819601
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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 97114013
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
5-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 78824940
5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 78851999
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
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)-2,3-dimethyl-1H-indole-5-carboxamide
CID 78840940
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78837678
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17392053

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide (CID 78819618) is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide is CN(C)CCCN(C(=O)c1ccc(CSc2ccccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is MDCAWGCDCPRQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-24(2)14-6-15-25(21-13-16-30(27,28)18-21)23(26)20-11-9-19(10-12-20)17-29-22-7-4-3-5-8-22/h3-5,7-12,21H,6,13-18H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide?
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 446.64 g/mol, XLogP of 3.56, 9 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-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 78819618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).