N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide

C21H27ClN2O3S — CID 11339228

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyVAYFGQOETGYPTK-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.43
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide

N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11339228) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11339228
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyVAYFGQOETGYPTK-UHFFFAOYSA-N
XLogP4.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-chloro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11226817
3-[2-(3-Chloro-4-methanesulfonamidophenyl)propanamido]-2-[(3,4-dimethylphenyl)methyl]propyl 2,2-dimethylpropanoate
CID 11489538
2-[(4-Tert-butylphenyl)methyl]-3-[2-(3-chloro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 11786356
(2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-chloro-4-methanesulfonamidophenyl)propanamido]propyl 2,2-dimethylpropanoate
CID 24754529
N-[[2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225649
(2S)-N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 44189702
N-[[2-(3-chlorophenyl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873748
4-(tert-Butyl)-N-[2-chloro-4-(methylsulfonamido)benzyl]benzamide
CID 137631891
3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]propanamide
CID 11166066
N-[(4-tert-butylphenyl)methyl]-2-[2-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11188965
N-[(3,4-dichlorophenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 11270075
N-[(4-tert-butylphenyl)methyl]-2-[3-iodo-4-(methanesulfonamido)phenyl]propanamide
CID 11283695

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide (CID 11339228) is N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is VAYFGQOETGYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 422.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[3-chloro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11339228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).