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

C22H27N3O3S — CID 11246966

IUPACN-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C22H27N3O3S/c1-15(17-8-11-20(18(12-17)13-23)25-29(5,27)28)21(26)24-14-16-6-9-19(10-7-16)22(2,3)4/h6-12,15,25H,14H2,1-5H3,(H,24,26)
InChIKeyIDDPHDKRBIBEBB-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.65
Rot. Bonds6

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

N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11246966) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11246966
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C22H27N3O3S/c1-15(17-8-11-20(18(12-17)13-23)25-29(5,27)28)21(26)24-14-16-6-9-19(10-7-16)22(2,3)4/h6-12,15,25H,14H2,1-5H3,(H,24,26)
InChIKeyIDDPHDKRBIBEBB-UHFFFAOYSA-N
XLogP3.65
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide (CID 11246966) is N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is IDDPHDKRBIBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15(17-8-11-20(18(12-17)13-23)25-29(5,27)28)21(26)24-14-16-6-9-19(10-7-16)22(2,3)4/h6-12,15,25H,14H2,1-5H3,(H,24,26).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 413.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[3-cyano-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11246966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).