N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide

C15H20ClNO3S — CID 102566622

IUPACN-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)(C)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)17(13-8-9-21(19,20)10-13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeySEBLVCNIHZYZPO-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.77
Rot. Bonds2

About N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide

N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 102566622) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID102566622
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC NameN-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)(C)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)17(13-8-9-21(19,20)10-13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeySEBLVCNIHZYZPO-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 99976210
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 102566085
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857
methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 59831582

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide (CID 102566622) is N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide is CC(C)(C)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is SEBLVCNIHZYZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-15(2,3)17(13-8-9-21(19,20)10-13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,8-10H2,1-3H3.
What are the key properties of N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide?
N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 329.85 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 102566622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).