N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C19H20ClNO3S — CID 102566153

IUPACN-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO3S/c20-18-8-6-17(7-9-18)19(22)21(12-15-4-2-1-3-5-15)13-16-10-11-25(23,24)14-16/h1-9,16H,10-14H2
InChIKeyXVNRUZDLUXSWHE-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.42
Rot. Bonds5

About N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 102566153) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID102566153
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC NameN-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccccc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClNO3S/c20-18-8-6-17(7-9-18)19(22)21(12-15-4-2-1-3-5-15)13-16-10-11-25(23,24)14-16/h1-9,16H,10-14H2
InChIKeyXVNRUZDLUXSWHE-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 99976023
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-benzyl-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-chlorobenzamide
CID 42701072
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-benzyl-4-chloro-N-[(1S)-1-cyclopropylethyl]benzamide
CID 92643816
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 102566153) is N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)CC1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is XVNRUZDLUXSWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c20-18-8-6-17(7-9-18)19(22)21(12-15-4-2-1-3-5-15)13-16-10-11-25(23,24)14-16/h1-9,16H,10-14H2.
What are the key properties of N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 377.89 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 102566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).