N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide

C14H20ClNO3S — CID 47162619

IUPACN-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
SMILESCC(C(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-10(13(17)16-14(2,3)4)20(18,19)9-11-5-7-12(15)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeySOGABECEMCPYFG-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.56
Rot. Bonds4

About N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide

N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide (PubChem CID 47162619) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
PubChem CID47162619
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
SMILESCC(C(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-10(13(17)16-14(2,3)4)20(18,19)9-11-5-7-12(15)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeySOGABECEMCPYFG-UHFFFAOYSA-N
XLogP2.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
CID 114792708
2-(4-chlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)acetamide
CID 115884674
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide
CID 126801435
N-tert-butyl-2-[4-(4-chlorophenyl)phenyl]acetamide
CID 59659873
(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 9432487
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
(2R)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]propanamide
CID 163242373
2-[(4-chlorophenyl)methylsulfonylamino]-N-(1-phenylethyl)acetamide
CID 21156472
methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
CID 114242224
2-(4-amino-2-chlorophenyl)sulfonyl-N-tert-butylpropanamide
CID 81181976
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727901

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide (CID 47162619) is N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide is CC(C(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide?
The InChIKey is SOGABECEMCPYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-10(13(17)16-14(2,3)4)20(18,19)9-11-5-7-12(15)8-6-11/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide has a molecular weight of 317.84 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 47162619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).