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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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).