3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide

C18H21ClN2O4S — CID 113139457

IUPAC3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-25-16-9-7-15(8-10-16)20-18(22)11-12-21(26(2,23)24)13-14-5-3-4-6-17(14)19/h3-10H,11-13H2,1-2H3,(H,20,22)
InChIKeyVKURIKUIDYZLRQ-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.14
Rot. Bonds8

About 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide

3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide (PubChem CID 113139457) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide
PubChem CID113139457
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-25-16-9-7-15(8-10-16)20-18(22)11-12-21(26(2,23)24)13-14-5-3-4-6-17(14)19/h3-10H,11-13H2,1-2H3,(H,20,22)
InChIKeyVKURIKUIDYZLRQ-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-3-[methylsulfonyl(propyl)amino]propanamide
CID 113135977
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113138556
N-(4-methoxyphenyl)-3-[3-methoxypropyl(methylsulfonyl)amino]propanamide
CID 113137885
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,5-dimethoxyphenyl)acetamide
CID 100514614
N-[2-[(2-chlorophenyl)methyl-methylsulfonylamino]ethyl]-3-methoxybenzamide
CID 113067018
3-(3-chloro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 113143839
N-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151204
N-(2,6-dimethylphenyl)-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139586
3-[benzyl(methylsulfonyl)amino]-N-(4-ethylphenyl)propanamide
CID 113138683
3-[benzyl(methylsulfonyl)amino]-N-(4-fluorophenyl)propanamide
CID 113138694
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
N-(3-chloro-4-methoxyphenyl)-3-[methylsulfonyl(propyl)amino]propanamide
CID 113135971

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide (CID 113139457) is 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide?
The InChIKey is VKURIKUIDYZLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-25-16-9-7-15(8-10-16)20-18(22)11-12-21(26(2,23)24)13-14-5-3-4-6-17(14)19/h3-10H,11-13H2,1-2H3,(H,20,22).
What are the key properties of 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide?
3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide has a molecular weight of 396.90 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 113139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).