N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide

C21H28N2O4S — CID 3625429

IUPACN-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-16(3)22-21(24)14-20(17-8-10-18(27-4)11-9-17)23-28(25,26)19-12-6-15(2)7-13-19/h6-13,16,20,23H,5,14H2,1-4H3,(H,22,24)
InChIKeyRUPRMHHHABGDCQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.33
Rot. Bonds9

About N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide

N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 3625429) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID3625429
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-16(3)22-21(24)14-20(17-8-10-18(27-4)11-9-17)23-28(25,26)19-12-6-15(2)7-13-19/h6-13,16,20,23H,5,14H2,1-4H3,(H,22,24)
InChIKeyRUPRMHHHABGDCQ-UHFFFAOYSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 3625429) is N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide is CCC(C)NC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is RUPRMHHHABGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-16(3)22-21(24)14-20(17-8-10-18(27-4)11-9-17)23-28(25,26)19-12-6-15(2)7-13-19/h6-13,16,20,23H,5,14H2,1-4H3,(H,22,24).
What are the key properties of N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 3625429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).