3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

C25H28N4O3S — CID 1317013

IUPAC3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1
InChIInChI=1S/C25H28N4O3S/c1-17-16-23(27-18(2)26-17)29-33(31,32)22-13-11-21(12-14-22)28-24(30)15-8-19-6-9-20(10-7-19)25(3,4)5/h6-16H,1-5H3,(H,28,30)(H,26,27,29)
InChIKeyCKDRLPQLICHSCR-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.84
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1317013) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1317013
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1
InChIInChI=1S/C25H28N4O3S/c1-17-16-23(27-18(2)26-17)29-33(31,32)22-13-11-21(12-14-22)28-24(30)15-8-19-6-9-20(10-7-19)25(3,4)5/h6-16H,1-5H3,(H,28,30)(H,26,27,29)
InChIKeyCKDRLPQLICHSCR-UHFFFAOYSA-N
XLogP4.84
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 2792103
3-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1291564
N-[4-(acetylsulfamoyl)phenyl]-3-(4-tert-butylphenyl)prop-2-enamide
CID 1370866
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 19206507
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 6139845
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-propoxyphenyl)prop-2-enamide
CID 4089233
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-4-carboxamide
CID 2059815
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4630807

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1317013) is 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is CKDRLPQLICHSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17-16-23(27-18(2)26-17)29-33(31,32)22-13-11-21(12-14-22)28-24(30)15-8-19-6-9-20(10-7-19)25(3,4)5/h6-16H,1-5H3,(H,28,30)(H,26,27,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 464.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1317013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).