N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

C27H26N4O4S — CID 505038

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C27H26N4O4S/c1-19-13-14-28-27(29-19)25(32)17-26(33)31(18-20-11-12-21-7-4-5-8-22(21)15-20)23-9-6-10-24(16-23)36(34,35)30(2)3/h4-16H,17-18H2,1-3H3
InChIKeyKPNJRJJGVDJVIP-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.99
Rot. Bonds8

About N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (PubChem CID 505038) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
PubChem CID505038
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C27H26N4O4S/c1-19-13-14-28-27(29-19)25(32)17-26(33)31(18-20-11-12-21-7-4-5-8-22(21)15-20)23-9-6-10-24(16-23)36(34,35)30(2)3/h4-16H,17-18H2,1-3H3
InChIKeyKPNJRJJGVDJVIP-UHFFFAOYSA-N
XLogP3.99
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (CID 505038) is N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is Cc1ccnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The InChIKey is KPNJRJJGVDJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-19-13-14-28-27(29-19)25(32)17-26(33)31(18-20-11-12-21-7-4-5-8-22(21)15-20)23-9-6-10-24(16-23)36(34,35)30(2)3/h4-16H,17-18H2,1-3H3.
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide has a molecular weight of 502.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 505038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).