N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide

C17H21N3O3S — CID 56789552

IUPACN-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)24(22,23)10-9-18-16(21)14-11-19-15(20-12-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)
InChIKeyCLVZPDCYHXECHK-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.09
Rot. Bonds5

About N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide

N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide (PubChem CID 56789552) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide
PubChem CID56789552
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)24(22,23)10-9-18-16(21)14-11-19-15(20-12-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)
InChIKeyCLVZPDCYHXECHK-UHFFFAOYSA-N
XLogP2.09
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide (CID 56789552) is N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide is CC(C)(C)S(=O)(=O)CCNC(=O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide?
The InChIKey is CLVZPDCYHXECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)24(22,23)10-9-18-16(21)14-11-19-15(20-12-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,18,21).
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide?
N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 56789552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).