3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide

C21H27NO4S — CID 110410220

IUPAC3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)17-7-11-19(12-8-17)27(24,25)14-13-20(23)22-15-16-5-9-18(26-4)10-6-16/h5-12H,13-15H2,1-4H3,(H,22,23)
InChIKeyVMJRJKWSGZVNKV-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.47
Rot. Bonds7

About 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide

3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 110410220) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID110410220
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)17-7-11-19(12-8-17)27(24,25)14-13-20(23)22-15-16-5-9-18(26-4)10-6-16/h5-12H,13-15H2,1-4H3,(H,22,23)
InChIKeyVMJRJKWSGZVNKV-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 110410639
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613
3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122
N-[(4-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)sulfonylpropanamide
CID 110298420
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20902902
N-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192707

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 110410220) is 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is VMJRJKWSGZVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(2,3)17-7-11-19(12-8-17)27(24,25)14-13-20(23)22-15-16-5-9-18(26-4)10-6-16/h5-12H,13-15H2,1-4H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide?
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 389.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 110410220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).