N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide

C13H18ClNO2S — CID 95623408

IUPACN-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,3)18(17)9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)/t18-/m0/s1
InChIKeyNDGIRPCLXYDXKH-SFHVURJKSA-N
MW287.81 g/mol
LogP2.62
Rot. Bonds4

About N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide

N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide (PubChem CID 95623408) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide
PubChem CID95623408
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,3)18(17)9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)/t18-/m0/s1
InChIKeyNDGIRPCLXYDXKH-SFHVURJKSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-(2-tert-butylsulfinylethyl)benzene-1,4-dicarboxamide
CID 119129461
N-[2-[(R)-tert-butylsulfinyl]ethyl]-4-ethoxybenzamide
CID 96527002
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
2-[(4-chlorobenzoyl)amino]ethylazanium chloride
CID 43834591
5-benzamido-2-(4-chlorophenoxy)-2-methylpentanoic acid
CID 70276943
4-chloro-N-(5-hydroxypentyl)benzamide
CID 107318437
4-chloro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 3082615
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide (CID 95623408) is N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide is CC(C)(C)[S@@](=O)CCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide?
The InChIKey is NDGIRPCLXYDXKH-SFHVURJKSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2,3)18(17)9-8-15-12(16)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)/t18-/m0/s1.
What are the key properties of N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide?
N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-tert-butylsulfinyl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 95623408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).